2-[4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxy-N-methylanilino]-N,N-dimethylacetamide

C25H27N5O3 — CID 158363317

IUPAC2-[4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxy-N-methylanilino]-N,N-dimethylacetamide
SMILESCOc1ccc(-c2ccnc(Cc3ccc(N(C)CC(=O)N(C)C)c(OC)c3)n2)cc1C#N
InChIInChI=1S/C25H27N5O3/c1-29(2)25(31)16-30(3)21-8-6-17(12-23(21)33-5)13-24-27-11-10-20(28-24)18-7-9-22(32-4)19(14-18)15-26/h6-12,14H,13,16H2,1-5H3
InChIKeyGTSQABWGSTZHAB-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.15
Rot. Bonds8

About 2-[4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxy-N-methylanilino]-N,N-dimethylacetamide

2-[4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxy-N-methylanilino]-N,N-dimethylacetamide (PubChem CID 158363317) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxy-N-methylanilino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxy-N-methylanilino]-N,N-dimethylacetamide
PubChem CID158363317
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name2-[4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxy-N-methylanilino]-N,N-dimethylacetamide
SMILESCOc1ccc(-c2ccnc(Cc3ccc(N(C)CC(=O)N(C)C)c(OC)c3)n2)cc1C#N
InChIInChI=1S/C25H27N5O3/c1-29(2)25(31)16-30(3)21-8-6-17(12-23(21)33-5)13-24-27-11-10-20(28-24)18-7-9-22(32-4)19(14-18)15-26/h6-12,14H,13,16H2,1-5H3
InChIKeyGTSQABWGSTZHAB-UHFFFAOYSA-N
XLogP3.15
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 153135904
N-(2-aminoethyl)-4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide
CID 160790571
5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 148647912
5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 161067864
2-methoxy-5-[2-[(5-methoxy-2-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile
CID 146694832
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
CID 160887173
1-[3-[2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]phenyl]ethanone
CID 147570316
tert-butyl 4-[2-[5-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxyphenoxy]ethoxy]butanoate
CID 148807989
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile
CID 158935138
2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 157452609
1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide
CID 162152538
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 159325749

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxy-N-methylanilino]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxy-N-methylanilino]-N,N-dimethylacetamide (CID 158363317) is 2-[4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxy-N-methylanilino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxy-N-methylanilino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxy-N-methylanilino]-N,N-dimethylacetamide is COc1ccc(-c2ccnc(Cc3ccc(N(C)CC(=O)N(C)C)c(OC)c3)n2)cc1C#N.
What is the InChIKey of 2-[4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxy-N-methylanilino]-N,N-dimethylacetamide?
The InChIKey is GTSQABWGSTZHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-29(2)25(31)16-30(3)21-8-6-17(12-23(21)33-5)13-24-27-11-10-20(28-24)18-7-9-22(32-4)19(14-18)15-26/h6-12,14H,13,16H2,1-5H3.
What are the key properties of 2-[4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxy-N-methylanilino]-N,N-dimethylacetamide?
2-[4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxy-N-methylanilino]-N,N-dimethylacetamide has a molecular weight of 445.52 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxy-N-methylanilino]-N,N-dimethylacetamide is sourced from PubChem (CID 158363317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).