2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylic acid

C13H18ClN3O3 — CID 83214598

IUPAC2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1ncc(Cl)c(NC2CCCCC2(C)C(=O)O)n1
InChIInChI=1S/C13H18ClN3O3/c1-13(11(18)19)6-4-3-5-9(13)16-10-8(14)7-15-12(17-10)20-2/h7,9H,3-6H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyGOSHGYXCJZMXCC-UHFFFAOYSA-N
MW299.76 g/mol
LogP2.58
Rot. Bonds4

About 2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylic acid

2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 83214598) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylic acid
PubChem CID83214598
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1ncc(Cl)c(NC2CCCCC2(C)C(=O)O)n1
InChIInChI=1S/C13H18ClN3O3/c1-13(11(18)19)6-4-3-5-9(13)16-10-8(14)7-15-12(17-10)20-2/h7,9H,3-6H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyGOSHGYXCJZMXCC-UHFFFAOYSA-N
XLogP2.58
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylic acid (CID 83214598) is 2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylic acid is COc1ncc(Cl)c(NC2CCCCC2(C)C(=O)O)n1.
What is the InChIKey of 2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is GOSHGYXCJZMXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-13(11(18)19)6-4-3-5-9(13)16-10-8(14)7-15-12(17-10)20-2/h7,9H,3-6H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylic acid?
2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 299.76 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 83214598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).