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

C13H19N3O4 — CID 136958625

IUPAC1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCOc1c(NC2(C(=O)O)CCC(C)CC2)nc[nH]c1=O
InChIInChI=1S/C13H19N3O4/c1-8-3-5-13(6-4-8,12(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)
InChIKeyYOLIWQXAKKVQJZ-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.22
Rot. Bonds4

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

1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 136958625) 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]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID136958625
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCOc1c(NC2(C(=O)O)CCC(C)CC2)nc[nH]c1=O
InChIInChI=1S/C13H19N3O4/c1-8-3-5-13(6-4-8,12(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)
InChIKeyYOLIWQXAKKVQJZ-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

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

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Related Compounds

4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 136695117
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-2-carboxylic acid
CID 136896340
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid
CID 136958469
2-cyclohexyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958590
1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 136958614
1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid
CID 136958619
1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 136958621
4-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 136958622
1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 136958631
1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid
CID 136958633
4-ethyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 136958634
4-ethyl-1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 136958636

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid (CID 136958625) is 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid is COc1c(NC2(C(=O)O)CCC(C)CC2)nc[nH]c1=O.
What is the InChIKey of 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is YOLIWQXAKKVQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8-3-5-13(6-4-8,12(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]-4-methylcyclohexane-1-carboxylic acid?
1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-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]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 136958625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).