2-[benzhydryl(methyl)amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbaldehyde

C21H21N3O3 — CID 170646683

IUPAC2-[benzhydryl(methyl)amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbaldehyde
SMILESCOc1c(C=O)nc(N(C)C(c2ccccc2)c2ccccc2)n(C)c1=O
InChIInChI=1S/C21H21N3O3/c1-23(21-22-17(14-25)19(27-3)20(26)24(21)2)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,18H,1-3H3
InChIKeyNVIGPXLGWILRJO-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.83
Rot. Bonds6

About 2-[benzhydryl(methyl)amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbaldehyde

2-[benzhydryl(methyl)amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbaldehyde (PubChem CID 170646683) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[benzhydryl(methyl)amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-[benzhydryl(methyl)amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbaldehyde
PubChem CID170646683
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-[benzhydryl(methyl)amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbaldehyde
SMILESCOc1c(C=O)nc(N(C)C(c2ccccc2)c2ccccc2)n(C)c1=O
InChIInChI=1S/C21H21N3O3/c1-23(21-22-17(14-25)19(27-3)20(26)24(21)2)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,18H,1-3H3
InChIKeyNVIGPXLGWILRJO-UHFFFAOYSA-N
XLogP2.83
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[benzhydryl(methyl)amino]-6-(1,3-benzothiazol-2-yl)-5-methoxy-3-methylpyrimidin-4-one
CID 170646779
4-[[[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzamide;ethane
CID 170646485
2-[[(2-chlorophenyl)-phenylmethyl]-methylamino]-N-(2-iodophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 170646637
ethyl 2-[[(2-cyanophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 155590454
ethyl 5-methoxy-1-methyl-2-[methyl-[(1R)-1-phenylethyl]amino]-6-oxopyrimidine-4-carboxylate
CID 165153078
5-ethoxy-1-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-6-oxopyrimidine-4-carboxylic acid
CID 170646697
2-[[(2-chlorophenyl)-pyridin-2-ylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
CID 155590488
2-[[(4-acetyl-2-chlorophenyl)-phenylmethyl]-methylamino]-5-methoxy-3-methyl-6-[2-(1,2-oxazol-4-yl)acetyl]pyrimidin-4-one
CID 167651247
6-(1,3-benzoxazol-2-yl)-2-[[(4-chlorophenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
CID 174312697
4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid
CID 170646888
2-[2-(4-formyl-5-methoxy-1-methyl-6-oxopyrimidin-2-yl)-1-(1-methylpyrazol-4-yl)propyl]benzonitrile
CID 166100327
5-methoxy-1-methyl-2-[methyl-[(1-methylpiperidin-4-yl)-phenylmethyl]amino]-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 155590542

Frequently Asked Questions

What is the IUPAC name of 2-[benzhydryl(methyl)amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbaldehyde?
The IUPAC name of 2-[benzhydryl(methyl)amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbaldehyde (CID 170646683) is 2-[benzhydryl(methyl)amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-[benzhydryl(methyl)amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbaldehyde?
The canonical SMILES for 2-[benzhydryl(methyl)amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbaldehyde is COc1c(C=O)nc(N(C)C(c2ccccc2)c2ccccc2)n(C)c1=O.
What is the InChIKey of 2-[benzhydryl(methyl)amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbaldehyde?
The InChIKey is NVIGPXLGWILRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-23(21-22-17(14-25)19(27-3)20(26)24(21)2)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,18H,1-3H3.
What are the key properties of 2-[benzhydryl(methyl)amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbaldehyde?
2-[benzhydryl(methyl)amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbaldehyde has a molecular weight of 363.42 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzhydryl(methyl)amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbaldehyde is sourced from PubChem (CID 170646683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).