2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide

C20H17N5O3 — CID 109318102

IUPAC2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1OC
InChIInChI=1S/C20H17N5O3/c1-27-17-8-7-15(11-18(17)28-2)23-19(26)16-9-10-22-20(25-16)24-14-5-3-13(12-21)4-6-14/h3-11H,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyFQOSLNJULRHRIB-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.36
Rot. Bonds6

About 2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide

2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 109318102) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
PubChem CID109318102
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1OC
InChIInChI=1S/C20H17N5O3/c1-27-17-8-7-15(11-18(17)28-2)23-19(26)16-9-10-22-20(25-16)24-14-5-3-13(12-21)4-6-14/h3-11H,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyFQOSLNJULRHRIB-UHFFFAOYSA-N
XLogP3.36
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-cyanophenyl)-2-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109318088
N-(4-cyanophenyl)-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109317646
2-(4-cyanoanilino)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109318827
N-(4-cyanophenyl)-2-(3,5-dichloroanilino)pyrimidine-4-carboxamide
CID 109318737
2-(3,4-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)pyrimidine-4-carboxamide
CID 109317940
N-(3-cyanophenyl)-2-(2-methoxyanilino)pyrimidine-4-carboxamide
CID 109317549
2-(3,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)pyrimidine-4-carboxamide
CID 109315347
N-(3,4-dimethoxyphenyl)-2-(2,3-dimethylanilino)pyrimidine-4-carboxamide
CID 109315415
N-(4-cyanophenyl)-2-(3,4-dimethoxyanilino)pyrimidine-5-carboxamide
CID 109269995
N-(3-chloro-4-methoxyphenyl)-2-(2-cyanoanilino)pyrimidine-4-carboxamide
CID 109317442
2-(3,4-dimethoxyanilino)-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 109318092
2-(3-cyanoanilino)-N-(2-methoxyphenyl)pyrimidine-4-carboxamide
CID 109317597

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide (CID 109318102) is 2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide is COc1ccc(NC(=O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1OC.
What is the InChIKey of 2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is FQOSLNJULRHRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-27-17-8-7-15(11-18(17)28-2)23-19(26)16-9-10-22-20(25-16)24-14-5-3-13(12-21)4-6-14/h3-11H,1-2H3,(H,23,26)(H,22,24,25).
What are the key properties of 2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide?
2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 375.39 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109318102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).