6-(4-acetamidoanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide

C21H21N5O2 — CID 109356977

IUPAC6-(4-acetamidoanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
SMILESCC(=O)Nc1ccc(Nc2cc(C(=O)Nc3ccc(C)c(C)c3)ncn2)cc1
InChIInChI=1S/C21H21N5O2/c1-13-4-5-18(10-14(13)2)26-21(28)19-11-20(23-12-22-19)25-17-8-6-16(7-9-17)24-15(3)27/h4-12H,1-3H3,(H,24,27)(H,26,28)(H,22,23,25)
InChIKeyFVCQJMXDFWCJCR-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.05
Rot. Bonds5

About 6-(4-acetamidoanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide

6-(4-acetamidoanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide (PubChem CID 109356977) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 6-(4-acetamidoanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(4-acetamidoanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
PubChem CID109356977
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name6-(4-acetamidoanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
SMILESCC(=O)Nc1ccc(Nc2cc(C(=O)Nc3ccc(C)c(C)c3)ncn2)cc1
InChIInChI=1S/C21H21N5O2/c1-13-4-5-18(10-14(13)2)26-21(28)19-11-20(23-12-22-19)25-17-8-6-16(7-9-17)24-15(3)27/h4-12H,1-3H3,(H,24,27)(H,26,28)(H,22,23,25)
InChIKeyFVCQJMXDFWCJCR-UHFFFAOYSA-N
XLogP4.05
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-chloroanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109356962
6-[4-(dimethylamino)anilino]-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109356981
6-(4-acetamidoanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109357704
6-(3,4-difluoroanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109356996
N-(3,4-dimethylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109356982
6-(2-chloroanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109356960
6-(3-acetamidoanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355847
6-(4-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355799
6-(4-acetamidoanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109359458
6-(4-acetamidoanilino)-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide
CID 109357545
6-(3,4-dimethylanilino)-N-prop-2-enylpyrimidine-4-carboxamide
CID 109339707
6-(4-ethylanilino)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109356279

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetamidoanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(4-acetamidoanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide (CID 109356977) is 6-(4-acetamidoanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(4-acetamidoanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(4-acetamidoanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide is CC(=O)Nc1ccc(Nc2cc(C(=O)Nc3ccc(C)c(C)c3)ncn2)cc1.
What is the InChIKey of 6-(4-acetamidoanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide?
The InChIKey is FVCQJMXDFWCJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-13-4-5-18(10-14(13)2)26-21(28)19-11-20(23-12-22-19)25-17-8-6-16(7-9-17)24-15(3)27/h4-12H,1-3H3,(H,24,27)(H,26,28)(H,22,23,25).
What are the key properties of 6-(4-acetamidoanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide?
6-(4-acetamidoanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetamidoanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109356977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).