1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylcyclohexane-1-carboxylic acid

C13H19N3O4 — CID 136958631

IUPAC1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCOc1c(NC2(C(=O)O)CCCC(C)C2)nc[nH]c1=O
InChIInChI=1S/C13H19N3O4/c1-8-4-3-5-13(6-8,12(18)19)16-10-9(20-2)11(17)15-7-14-10/h7-8H,3-6H2,1-2H3,(H,18,19)(H2,14,15,16,17)
InChIKeyKHOPBRNORZVJNX-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.22
Rot. Bonds4

About 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylcyclohexane-1-carboxylic acid

1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 136958631) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylcyclohexane-1-carboxylic acid
PubChem CID136958631
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCOc1c(NC2(C(=O)O)CCCC(C)C2)nc[nH]c1=O
InChIInChI=1S/C13H19N3O4/c1-8-4-3-5-13(6-8,12(18)19)16-10-9(20-2)11(17)15-7-14-10/h7-8H,3-6H2,1-2H3,(H,18,19)(H2,14,15,16,17)
InChIKeyKHOPBRNORZVJNX-UHFFFAOYSA-N
XLogP1.22
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylcyclohexane-1-carboxylic acid (CID 136958631) is 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylcyclohexane-1-carboxylic acid is COc1c(NC2(C(=O)O)CCCC(C)C2)nc[nH]c1=O.
What is the InChIKey of 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is KHOPBRNORZVJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8-4-3-5-13(6-8,12(18)19)16-10-9(20-2)11(17)15-7-14-10/h7-8H,3-6H2,1-2H3,(H,18,19)(H2,14,15,16,17).
What are the key properties of 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylcyclohexane-1-carboxylic acid?
1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 136958631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).