4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile

C30H35N5O3 — CID 59421323

IUPAC4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(CCN(C)c2ncc(C(=O)N3CC(C)CC(C)C3)c(-c3ccc(C#N)cc3)n2)cc1OC
InChIInChI=1S/C30H35N5O3/c1-20-14-21(2)19-35(18-20)29(36)25-17-32-30(33-28(25)24-9-6-23(16-31)7-10-24)34(3)13-12-22-8-11-26(37-4)27(15-22)38-5/h6-11,15,17,20-21H,12-14,18-19H2,1-5H3
InChIKeyLMPUVTBPQVXLKY-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.83
Rot. Bonds8

About 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile

4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile (PubChem CID 59421323) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile
PubChem CID59421323
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(CCN(C)c2ncc(C(=O)N3CC(C)CC(C)C3)c(-c3ccc(C#N)cc3)n2)cc1OC
InChIInChI=1S/C30H35N5O3/c1-20-14-21(2)19-35(18-20)29(36)25-17-32-30(33-28(25)24-9-6-23(16-31)7-10-24)34(3)13-12-22-8-11-26(37-4)27(15-22)38-5/h6-11,15,17,20-21H,12-14,18-19H2,1-5H3
InChIKeyLMPUVTBPQVXLKY-UHFFFAOYSA-N
XLogP4.83
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile (CID 59421323) is 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile is COc1ccc(CCN(C)c2ncc(C(=O)N3CC(C)CC(C)C3)c(-c3ccc(C#N)cc3)n2)cc1OC.
What is the InChIKey of 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is LMPUVTBPQVXLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-20-14-21(2)19-35(18-20)29(36)25-17-32-30(33-28(25)24-9-6-23(16-31)7-10-24)34(3)13-12-22-8-11-26(37-4)27(15-22)38-5/h6-11,15,17,20-21H,12-14,18-19H2,1-5H3.
What are the key properties of 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile?
4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 513.64 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 59421323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).