1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid

C15H21N3O3 — CID 136958624

IUPAC1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(Nc2cc(=O)[nH]c(C3CC3)n2)(C(=O)O)CC1
InChIInChI=1S/C15H21N3O3/c1-9-4-6-15(7-5-9,14(20)21)18-11-8-12(19)17-13(16-11)10-2-3-10/h8-10H,2-7H2,1H3,(H,20,21)(H2,16,17,18,19)
InChIKeyWHGSHKIVFCOOCJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.09
Rot. Bonds4

About 1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid

1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 136958624) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID136958624
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(Nc2cc(=O)[nH]c(C3CC3)n2)(C(=O)O)CC1
InChIInChI=1S/C15H21N3O3/c1-9-4-6-15(7-5-9,14(20)21)18-11-8-12(19)17-13(16-11)10-2-3-10/h8-10H,2-7H2,1H3,(H,20,21)(H2,16,17,18,19)
InChIKeyWHGSHKIVFCOOCJ-UHFFFAOYSA-N
XLogP2.09
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid (CID 136958624) is 1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(Nc2cc(=O)[nH]c(C3CC3)n2)(C(=O)O)CC1.
What is the InChIKey of 1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is WHGSHKIVFCOOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-9-4-6-15(7-5-9,14(20)21)18-11-8-12(19)17-13(16-11)10-2-3-10/h8-10H,2-7H2,1H3,(H,20,21)(H2,16,17,18,19).
What are the key properties of 1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid?
1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 136958624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).