2-(2,2-dimethylhexan-3-ylamino)-6-(2-methoxyanilino)pyrimidine-4-carboxylic acid

C20H28N4O3 — CID 175357798

IUPAC2-(2,2-dimethylhexan-3-ylamino)-6-(2-methoxyanilino)pyrimidine-4-carboxylic acid
SMILESCCCC(Nc1nc(Nc2ccccc2OC)cc(C(=O)O)n1)C(C)(C)C
InChIInChI=1S/C20H28N4O3/c1-6-9-16(20(2,3)4)23-19-22-14(18(25)26)12-17(24-19)21-13-10-7-8-11-15(13)27-5/h7-8,10-12,16H,6,9H2,1-5H3,(H,25,26)(H2,21,22,23,24)
InChIKeyIDOLQOUTDUFZPJ-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.55
Rot. Bonds8

About 2-(2,2-dimethylhexan-3-ylamino)-6-(2-methoxyanilino)pyrimidine-4-carboxylic acid

2-(2,2-dimethylhexan-3-ylamino)-6-(2-methoxyanilino)pyrimidine-4-carboxylic acid (PubChem CID 175357798) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-(2,2-dimethylhexan-3-ylamino)-6-(2-methoxyanilino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-dimethylhexan-3-ylamino)-6-(2-methoxyanilino)pyrimidine-4-carboxylic acid
PubChem CID175357798
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-(2,2-dimethylhexan-3-ylamino)-6-(2-methoxyanilino)pyrimidine-4-carboxylic acid
SMILESCCCC(Nc1nc(Nc2ccccc2OC)cc(C(=O)O)n1)C(C)(C)C
InChIInChI=1S/C20H28N4O3/c1-6-9-16(20(2,3)4)23-19-22-14(18(25)26)12-17(24-19)21-13-10-7-8-11-15(13)27-5/h7-8,10-12,16H,6,9H2,1-5H3,(H,25,26)(H2,21,22,23,24)
InChIKeyIDOLQOUTDUFZPJ-UHFFFAOYSA-N
XLogP4.55
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,2-dimethylhexan-3-ylamino)-2-(3-methoxyanilino)-N-methyl-N-phenylpyrimidine-4-carboxamide
CID 175357790
N-tert-butyl-6-(2-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 109373828
(2S)-2-(2-methoxyanilino)pentanoic acid
CID 40788460
ethyl 4-[6-(2-methoxyanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109373094
N-(2-ethylphenyl)-6-(2-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 112849362
4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702136
2-[(2-methoxyphenyl)methyl]-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid
CID 82169905
ethyl 2-(2-methoxyanilino)-3,3-dimethylbutanoate
CID 61326624
2-tert-butyl-4-N-(2-methoxyphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80956487
4-N-butyl-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112908202
methyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate
CID 112918389
5-[[[2-[2-[(5-carboxyfuran-2-yl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]furan-2-carboxylic acid
CID 139976503

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylhexan-3-ylamino)-6-(2-methoxyanilino)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(2,2-dimethylhexan-3-ylamino)-6-(2-methoxyanilino)pyrimidine-4-carboxylic acid (CID 175357798) is 2-(2,2-dimethylhexan-3-ylamino)-6-(2-methoxyanilino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(2,2-dimethylhexan-3-ylamino)-6-(2-methoxyanilino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(2,2-dimethylhexan-3-ylamino)-6-(2-methoxyanilino)pyrimidine-4-carboxylic acid is CCCC(Nc1nc(Nc2ccccc2OC)cc(C(=O)O)n1)C(C)(C)C.
What is the InChIKey of 2-(2,2-dimethylhexan-3-ylamino)-6-(2-methoxyanilino)pyrimidine-4-carboxylic acid?
The InChIKey is IDOLQOUTDUFZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-6-9-16(20(2,3)4)23-19-22-14(18(25)26)12-17(24-19)21-13-10-7-8-11-15(13)27-5/h7-8,10-12,16H,6,9H2,1-5H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 2-(2,2-dimethylhexan-3-ylamino)-6-(2-methoxyanilino)pyrimidine-4-carboxylic acid?
2-(2,2-dimethylhexan-3-ylamino)-6-(2-methoxyanilino)pyrimidine-4-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylhexan-3-ylamino)-6-(2-methoxyanilino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 175357798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).