tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;methane;5-methyl-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;5-methyl-3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]-1,3-benzoxazol-2-one

C80H94N16O11 — CID 160612818

IUPACtert-butyl 4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;methane;5-methyl-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;5-methyl-3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]-1,3-benzoxazol-2-one
SMILESC.C.CC(C)(C)OC(=O)N1CCN(c2cnc(-c3cccc(CO)c3)nc2)CC1.Cc1ccc2oc(=O)[nH]c2n1.Cc1ccc2oc(=O)n(Cc3cccc(-c4ncc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)c3)c2c1.Cc1ccc2oc(=O)n(Cc3cccc(-c4ncc(N5CCNCC5)cn4)c3)c2c1
InChIInChI=1S/C28H31N5O4.C23H23N5O2.C20H26N4O3.C7H6N2O2.2CH4/c1-19-8-9-24-23(14-19)33(27(35)36-24)18-20-6-5-7-21(15-20)25-29-16-22(17-30-25)31-10-12-32(13-11-31)26(34)37-28(2,3)4;1-16-5-6-21-20(11-16)28(23(29)30-21)15-17-3-2-4-18(12-17)22-25-13-19(14-26-22)27-9-7-24-8-10-27;1-20(2,3)27-19(26)24-9-7-23(8-10-24)17-12-21-18(22-13-17)16-6-4-5-15(11-16)14-25;1-4-2-3-5-6(8-4)9-7(10)11-5;;/h5-9,14-17H,10-13,18H2,1-4H3;2-6,11-14,24H,7-10,15H2,1H3;4-6,11-13,25H,7-10,14H2,1-3H3;2-3H,1H3,(H,8,9,10);2*1H4
InChIKeyRFRXRYKLYABJJI-UHFFFAOYSA-N
MW1455.73 g/mol
LogP12.07
Rot. Bonds11

About tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;methane;5-methyl-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;5-methyl-3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]-1,3-benzoxazol-2-one

tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;methane;5-methyl-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;5-methyl-3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]-1,3-benzoxazol-2-one (PubChem CID 160612818) has the molecular formula C80H94N16O11 and a molecular weight of 1455.73 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;methane;5-methyl-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;5-methyl-3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;methane;5-methyl-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;5-methyl-3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]-1,3-benzoxazol-2-one
PubChem CID160612818
Molecular FormulaC80H94N16O11
Molecular Weight1455.73 g/mol
Exact Mass1454.73
IUPAC Nametert-butyl 4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;methane;5-methyl-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;5-methyl-3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]-1,3-benzoxazol-2-one
SMILESC.C.CC(C)(C)OC(=O)N1CCN(c2cnc(-c3cccc(CO)c3)nc2)CC1.Cc1ccc2oc(=O)[nH]c2n1.Cc1ccc2oc(=O)n(Cc3cccc(-c4ncc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)c3)c2c1.Cc1ccc2oc(=O)n(Cc3cccc(-c4ncc(N5CCNCC5)cn4)c3)c2c1
InChIInChI=1S/C28H31N5O4.C23H23N5O2.C20H26N4O3.C7H6N2O2.2CH4/c1-19-8-9-24-23(14-19)33(27(35)36-24)18-20-6-5-7-21(15-20)25-29-16-22(17-30-25)31-10-12-32(13-11-31)26(34)37-28(2,3)4;1-16-5-6-21-20(11-16)28(23(29)30-21)15-17-3-2-4-18(12-17)22-25-13-19(14-26-22)27-9-7-24-8-10-27;1-20(2,3)27-19(26)24-9-7-23(8-10-24)17-12-21-18(22-13-17)16-6-4-5-15(11-16)14-25;1-4-2-3-5-6(8-4)9-7(10)11-5;;/h5-9,14-17H,10-13,18H2,1-4H3;2-6,11-14,24H,7-10,15H2,1H3;4-6,11-13,25H,7-10,14H2,1-3H3;2-3H,1H3,(H,8,9,10);2*1H4
InChIKeyRFRXRYKLYABJJI-UHFFFAOYSA-N
XLogP12.07
TPSA307.57 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001455.73
LogP ≤ 512.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;methane;5-methyl-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;5-methyl-3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

tert-butyl [4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazin-1-yl] carbonate
CID 89370739
butyl 4-[2-[3-[(5-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate
CID 86658767
5-methyl-3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 58486104
3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide
CID 58486055
4-O-tert-butyl 1-O-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl] piperazine-1,4-dicarboxylate
CID 155039811
5-methyl-3-[[3-[5-(2-morpholin-4-yl-2-oxoethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 58486049
[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methanol
CID 59484860
tert-butyl 4-[[2-[3-[(7-cyano-2-oxopyrimido[1,2-a]benzimidazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 155039489
tert-butyl 4-[[2-[3-[[5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 139407604
tert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 161495290
tert-butyl 4-[[1-[4-(hydroxymethyl)cyclohexyl]-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl]methyl]piperazine-1-carboxylate;N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-methylbenzamide
CID 167589454
tert-butyl 4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate
CID 175653793

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;methane;5-methyl-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;5-methyl-3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;methane;5-methyl-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;5-methyl-3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]-1,3-benzoxazol-2-one (CID 160612818) is tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;methane;5-methyl-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;5-methyl-3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;methane;5-methyl-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;5-methyl-3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;methane;5-methyl-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;5-methyl-3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]-1,3-benzoxazol-2-one is C.C.CC(C)(C)OC(=O)N1CCN(c2cnc(-c3cccc(CO)c3)nc2)CC1.Cc1ccc2oc(=O)[nH]c2n1.Cc1ccc2oc(=O)n(Cc3cccc(-c4ncc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)c3)c2c1.Cc1ccc2oc(=O)n(Cc3cccc(-c4ncc(N5CCNCC5)cn4)c3)c2c1.
What is the InChIKey of tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;methane;5-methyl-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;5-methyl-3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is RFRXRYKLYABJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4.C23H23N5O2.C20H26N4O3.C7H6N2O2.2CH4/c1-19-8-9-24-23(14-19)33(27(35)36-24)18-20-6-5-7-21(15-20)25-29-16-22(17-30-25)31-10-12-32(13-11-31)26(34)37-28(2,3)4;1-16-5-6-21-20(11-16)28(23(29)30-21)15-17-3-2-4-18(12-17)22-25-13-19(14-26-22)27-9-7-24-8-10-27;1-20(2,3)27-19(26)24-9-7-23(8-10-24)17-12-21-18(22-13-17)16-6-4-5-15(11-16)14-25;1-4-2-3-5-6(8-4)9-7(10)11-5;;/h5-9,14-17H,10-13,18H2,1-4H3;2-6,11-14,24H,7-10,15H2,1H3;4-6,11-13,25H,7-10,14H2,1-3H3;2-3H,1H3,(H,8,9,10);2*1H4.
What are the key properties of tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;methane;5-methyl-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;5-methyl-3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]-1,3-benzoxazol-2-one?
tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;methane;5-methyl-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;5-methyl-3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 1455.73 g/mol, XLogP of 12.07, 11 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]pyrimidin-5-yl]piperazine-1-carboxylate;methane;5-methyl-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;5-methyl-3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 160612818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).