2-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carboxylic acid

C15H17N3O2 — CID 107553513

IUPAC2-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carboxylic acid
SMILESCC(C)c1ccc(CNc2nccc(C(=O)O)n2)cc1
InChIInChI=1S/C15H17N3O2/c1-10(2)12-5-3-11(4-6-12)9-17-15-16-8-7-13(18-15)14(19)20/h3-8,10H,9H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyCYERYPTUBWXNLN-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.91
Rot. Bonds5

About 2-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carboxylic acid

2-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carboxylic acid (PubChem CID 107553513) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carboxylic acid
PubChem CID107553513
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carboxylic acid
SMILESCC(C)c1ccc(CNc2nccc(C(=O)O)n2)cc1
InChIInChI=1S/C15H17N3O2/c1-10(2)12-5-3-11(4-6-12)9-17-15-16-8-7-13(18-15)14(19)20/h3-8,10H,9H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyCYERYPTUBWXNLN-UHFFFAOYSA-N
XLogP2.91
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylpropylamino)pyrimidine-4-carboxylic acid
CID 103689466
4-ethoxy-N-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine
CID 115974875
2-(propan-2-ylamino)pyrimidine-4-carboxylic acid
CID 107553189
2-(5-methylhexylamino)pyrimidine-4-carboxylic acid
CID 107554244
2-(2-methylsulfinylpropylamino)pyrimidine-4-carboxylic acid
CID 107554398
2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid
CID 106162730
N-benzyl-2-[(4-methylphenyl)methylamino]-N-propan-2-ylpyrimidine-4-carboxamide
CID 109304481
2-[(2-fluoro-3-methylbut-2-enyl)amino]pyrimidine-4-carboxylic acid
CID 167956665
2-[(4-chlorophenyl)methylamino]-N-propylpyrimidine-4-carboxamide
CID 109294953
2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]pyrimidine-4-carboxylic acid
CID 107553892
2-chloro-N-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-amine
CID 62342670
N-[2,6-di(propan-2-yl)phenyl]-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307573

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carboxylic acid (CID 107553513) is 2-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carboxylic acid is CC(C)c1ccc(CNc2nccc(C(=O)O)n2)cc1.
What is the InChIKey of 2-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carboxylic acid?
The InChIKey is CYERYPTUBWXNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10(2)12-5-3-11(4-6-12)9-17-15-16-8-7-13(18-15)14(19)20/h3-8,10H,9H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carboxylic acid?
2-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107553513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).