6-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide

C20H17N5O3 — CID 109359281

IUPAC6-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(Nc3cccc(C#N)c3)ncn2)cc1OC
InChIInChI=1S/C20H17N5O3/c1-27-17-7-6-15(9-18(17)28-2)25-20(26)16-10-19(23-12-22-16)24-14-5-3-4-13(8-14)11-21/h3-10,12H,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyJLZMZMVZHNXZNT-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.36
Rot. Bonds6

About 6-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide

6-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 109359281) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 6-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
PubChem CID109359281
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name6-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(Nc3cccc(C#N)c3)ncn2)cc1OC
InChIInChI=1S/C20H17N5O3/c1-27-17-7-6-15(9-18(17)28-2)25-20(26)16-10-19(23-12-22-16)24-14-5-3-4-13(8-14)11-21/h3-10,12H,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyJLZMZMVZHNXZNT-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

6-anilino-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109355744
N-(3-acetylphenyl)-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109359259
6-(4-acetamidoanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109359458
6-(3-cyanoanilino)-N-(4-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109359085
N-(3-chloro-4-methoxyphenyl)-6-(4-cyanoanilino)pyrimidine-4-carboxamide
CID 109358631
6-(3-cyanoanilino)-N-(2,6-dimethylphenyl)pyrimidine-4-carboxamide
CID 109357156
N-(3,4-dimethoxyphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109357948
N-[6-(3-cyanoanilino)-3-pyridinyl]-3,4-dimethoxybenzamide
CID 113022770
methyl 3-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109359511
N-(3-cyanophenyl)-6-(2-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109359156
N-(3-chloro-4-methoxyphenyl)-5-(3-cyanoanilino)pyrazine-2-carboxamide
CID 109293290
N-(3-cyanophenyl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide
CID 109358999

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide (CID 109359281) is 6-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide is COc1ccc(NC(=O)c2cc(Nc3cccc(C#N)c3)ncn2)cc1OC.
What is the InChIKey of 6-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is JLZMZMVZHNXZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-27-17-7-6-15(9-18(17)28-2)25-20(26)16-10-19(23-12-22-16)24-14-5-3-4-13(8-14)11-21/h3-10,12H,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 6-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide?
6-(3-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 6-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109359281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).