4-[[[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzamide;ethane

C30H31N5O4 — CID 170646485

IUPAC4-[[[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzamide;ethane
SMILESCC.COc1c(-c2nc3ccccc3o2)nc(N(C)C(c2ccccc2)c2ccc(C(N)=O)cc2)n(C)c1=O
InChIInChI=1S/C28H25N5O4.C2H6/c1-32(23(17-9-5-4-6-10-17)18-13-15-19(16-14-18)25(29)34)28-31-22(24(36-3)27(35)33(28)2)26-30-20-11-7-8-12-21(20)37-26;1-2/h4-16,23H,1-3H3,(H2,29,34);1-2H3
InChIKeyKEXMFBCOJPCHJW-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.95
Rot. Bonds7

About 4-[[[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzamide;ethane

4-[[[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzamide;ethane (PubChem CID 170646485) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-[[[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzamide;ethane.

Molecular Properties

Compound Name4-[[[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzamide;ethane
PubChem CID170646485
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC Name4-[[[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzamide;ethane
SMILESCC.COc1c(-c2nc3ccccc3o2)nc(N(C)C(c2ccccc2)c2ccc(C(N)=O)cc2)n(C)c1=O
InChIInChI=1S/C28H25N5O4.C2H6/c1-32(23(17-9-5-4-6-10-17)18-13-15-19(16-14-18)25(29)34)28-31-22(24(36-3)27(35)33(28)2)26-30-20-11-7-8-12-21(20)37-26;1-2/h4-16,23H,1-3H3,(H2,29,34);1-2H3
InChIKeyKEXMFBCOJPCHJW-UHFFFAOYSA-N
XLogP4.95
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid
CID 170646888
6-(1,3-benzoxazol-2-yl)-2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
CID 174312697
6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]pyrimidin-4-one
CID 170646919
6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]pyrimidin-4-one
CID 170646529
6-(1,3-benzoxazol-2-yl)-2-[[(R)-(3-cyclopropylphenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
CID 170646712
2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carboxamide
CID 170646759
2-[benzhydryl(ethyl)amino]-6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methylpyrimidin-4-one
CID 170646810
2-[benzhydryl(methyl)amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbaldehyde
CID 170646683
(1S)-2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 170646903
ethyl 5-methoxy-1-methyl-2-[methyl-[(1R)-1-phenylethyl]amino]-6-oxopyrimidine-4-carboxylate
CID 165153078
6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[(4-methylcyclohexa-1,5-dien-1-yl)-(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pyrimidin-4-one
CID 170646787
2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-methoxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one
CID 167651247

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzamide;ethane?
The IUPAC name of 4-[[[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzamide;ethane (CID 170646485) is 4-[[[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzamide;ethane.
What is the SMILES notation for 4-[[[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzamide;ethane?
The canonical SMILES for 4-[[[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzamide;ethane is CC.COc1c(-c2nc3ccccc3o2)nc(N(C)C(c2ccccc2)c2ccc(C(N)=O)cc2)n(C)c1=O.
What is the InChIKey of 4-[[[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzamide;ethane?
The InChIKey is KEXMFBCOJPCHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4.C2H6/c1-32(23(17-9-5-4-6-10-17)18-13-15-19(16-14-18)25(29)34)28-31-22(24(36-3)27(35)33(28)2)26-30-20-11-7-8-12-21(20)37-26;1-2/h4-16,23H,1-3H3,(H2,29,34);1-2H3.
What are the key properties of 4-[[[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzamide;ethane?
4-[[[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzamide;ethane has a molecular weight of 525.61 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzamide;ethane is sourced from PubChem (CID 170646485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).