4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C44H51N11O8 — CID 145047418

IUPAC4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(=O)[nH]2)c1.CNCC(O)COc1cccc(-c2nc(Nc3cnc(OC)nc3)cc(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C24H27N7O4.C20H24N4O4/c1-14-22(15(2)35-31-14)20-9-21(28-17-10-26-24(33-4)27-11-17)30-23(29-20)16-6-5-7-19(8-16)34-13-18(32)12-25-3;1-11-18(17-12(2)24-28-13(17)3)22-19(23-20(11)26)14-6-5-7-16(8-14)27-10-15(25)9-21-4/h5-11,18,25,32H,12-13H2,1-4H3,(H,28,29,30);5-8,15,21,25H,9-10H2,1-4H3,(H,22,23,26)
InChIKeyYGQSJUOCXZRFRO-UHFFFAOYSA-N
MW861.96 g/mol
LogP4.89
Rot. Bonds17

About 4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 145047418) has the molecular formula C44H51N11O8 and a molecular weight of 861.96 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID145047418
Molecular FormulaC44H51N11O8
Molecular Weight861.96 g/mol
Exact Mass861.39
IUPAC Name4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(=O)[nH]2)c1.CNCC(O)COc1cccc(-c2nc(Nc3cnc(OC)nc3)cc(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C24H27N7O4.C20H24N4O4/c1-14-22(15(2)35-31-14)20-9-21(28-17-10-26-24(33-4)27-11-17)30-23(29-20)16-6-5-7-19(8-16)34-13-18(32)12-25-3;1-11-18(17-12(2)24-28-13(17)3)22-19(23-20(11)26)14-6-5-7-16(8-14)27-10-15(25)9-21-4/h5-11,18,25,32H,12-13H2,1-4H3,(H,28,29,30);5-8,15,21,25H,9-10H2,1-4H3,(H,22,23,26)
InChIKeyYGQSJUOCXZRFRO-UHFFFAOYSA-N
XLogP4.89
TPSA253.61 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.96
LogP ≤ 54.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Related Compounds

N-(3-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl]oxy}phenyl)-4-(morpholin-4-yl)benzamide
CID 16099846
N-(3-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl]oxy}phenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 16099861
N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(2-piperidin-1-ylethoxy)benzamide
CID 44529206
US10633389, Example 157-3
CID 90425481
US10633389, Example 247-3
CID 90425554
US10633389, Example 214-1a
CID 90425984
US10633389, Example 114-3
CID 90427188
US10633389, Example 143-1a
CID 90454043
US10633389, Example 58-1a
CID 118881057
US10633389, Example 68-1a
CID 118881063
US10633389, Example 79-1a
CID 118881070
US10633389, Example 96-1a
CID 118881084

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 145047418) is 4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(=O)[nH]2)c1.CNCC(O)COc1cccc(-c2nc(Nc3cnc(OC)nc3)cc(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is YGQSJUOCXZRFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O4.C20H24N4O4/c1-14-22(15(2)35-31-14)20-9-21(28-17-10-26-24(33-4)27-11-17)30-23(29-20)16-6-5-7-19(8-16)34-13-18(32)12-25-3;1-11-18(17-12(2)24-28-13(17)3)22-19(23-20(11)26)14-6-5-7-16(8-14)27-10-15(25)9-21-4/h5-11,18,25,32H,12-13H2,1-4H3,(H,28,29,30);5-8,15,21,25H,9-10H2,1-4H3,(H,22,23,26).
What are the key properties of 4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 861.96 g/mol, XLogP of 4.89, 17 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-1H-pyrimidin-6-one;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 145047418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).