2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyrimidine-5-carboxylic acid

C13H19N3O3 — CID 114148420

IUPAC2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(NCC2CCCC(O)C2)ncc1C(=O)O
InChIInChI=1S/C13H19N3O3/c1-8-11(12(18)19)7-15-13(16-8)14-6-9-3-2-4-10(17)5-9/h7,9-10,17H,2-6H2,1H3,(H,18,19)(H,14,15,16)
InChIKeyXJSSXQKKJWOJMV-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.45
Rot. Bonds4

About 2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyrimidine-5-carboxylic acid

2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 114148420) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyrimidine-5-carboxylic acid
PubChem CID114148420
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(NCC2CCCC(O)C2)ncc1C(=O)O
InChIInChI=1S/C13H19N3O3/c1-8-11(12(18)19)7-15-13(16-8)14-6-9-3-2-4-10(17)5-9/h7,9-10,17H,2-6H2,1H3,(H,18,19)(H,14,15,16)
InChIKeyXJSSXQKKJWOJMV-UHFFFAOYSA-N
XLogP1.45
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopentylmethylamino)-4-methylpyrimidine-5-carboxylic acid
CID 83181809
4-methyl-2-[(2-methylcyclopentyl)methylamino]pyrimidine-5-carboxylic acid
CID 107418984
4-methyl-2-[2-(3-methylcyclohexyl)ethylamino]pyrimidine-5-carboxylic acid
CID 83181984
2-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]methylamino]-4-methylpyrimidine-5-carboxylic acid
CID 167892735
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid
CID 83182057
2-[2-[cyclopentyl(methyl)amino]ethylamino]-4-methylpyrimidine-5-carboxylic acid
CID 83181981
2-[(3,3-dimethyloxan-4-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid
CID 167803533
4-[(3-hydroxycyclohexyl)methylamino]-2-methylbenzoic acid
CID 106136559
1-[4-methyl-2-(oxan-3-ylmethylamino)pyrimidin-5-yl]ethanone
CID 135089444
2-[2-[(3R,4S)-4-hydroxyoxolan-3-yl]ethylamino]-4-methylpyrimidine-5-carboxylic acid
CID 167757701
2-(2-cyclohexyloxyethylamino)-4-methylpyrimidine-5-carboxylic acid
CID 83181617
2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyridine-3-carboxylic acid
CID 114148584

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyrimidine-5-carboxylic acid (CID 114148420) is 2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(NCC2CCCC(O)C2)ncc1C(=O)O.
What is the InChIKey of 2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is XJSSXQKKJWOJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-8-11(12(18)19)7-15-13(16-8)14-6-9-3-2-4-10(17)5-9/h7,9-10,17H,2-6H2,1H3,(H,18,19)(H,14,15,16).
What are the key properties of 2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyrimidine-5-carboxylic acid?
2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 114148420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).