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

C12H17N3O4 — CID 136958614

IUPAC1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCOc1c(NC2(C(=O)O)CCCCC2)nc[nH]c1=O
InChIInChI=1S/C12H17N3O4/c1-19-8-9(13-7-14-10(8)16)15-12(11(17)18)5-3-2-4-6-12/h7H,2-6H2,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyWOPYQCSAIARKOI-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.98
Rot. Bonds4

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

1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 136958614) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID136958614
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCOc1c(NC2(C(=O)O)CCCCC2)nc[nH]c1=O
InChIInChI=1S/C12H17N3O4/c1-19-8-9(13-7-14-10(8)16)15-12(11(17)18)5-3-2-4-6-12/h7H,2-6H2,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyWOPYQCSAIARKOI-UHFFFAOYSA-N
XLogP0.98
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.98
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]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 136958614) is 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is COc1c(NC2(C(=O)O)CCCCC2)nc[nH]c1=O.
What is the InChIKey of 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is WOPYQCSAIARKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-19-8-9(13-7-14-10(8)16)15-12(11(17)18)5-3-2-4-6-12/h7H,2-6H2,1H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.98, 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 136958614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).