1-[(4-methoxypyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid

C12H17N3O3 — CID 61291799

IUPAC1-[(4-methoxypyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
SMILESCOc1ccnc(NC2(C(=O)O)CCCCC2)n1
InChIInChI=1S/C12H17N3O3/c1-18-9-5-8-13-11(14-9)15-12(10(16)17)6-3-2-4-7-12/h5,8H,2-4,6-7H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyKEJYHROQRQAZQZ-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.68
Rot. Bonds4

About 1-[(4-methoxypyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid

1-[(4-methoxypyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 61291799) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-[(4-methoxypyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxypyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID61291799
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-[(4-methoxypyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
SMILESCOc1ccnc(NC2(C(=O)O)CCCCC2)n1
InChIInChI=1S/C12H17N3O3/c1-18-9-5-8-13-11(14-9)15-12(10(16)17)6-3-2-4-7-12/h5,8H,2-4,6-7H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyKEJYHROQRQAZQZ-UHFFFAOYSA-N
XLogP1.68
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-Fluoro-4-methoxypyrimidin-2-yl)amino]cyclopentanecarboxylic acid
CID 137343576
(2S)-2-[(6-methoxypyrimidin-4-yl)amino]-5,5-dimethylhexanoic acid
CID 172210171
(2S)-2-[(4-methoxypyrimidin-2-yl)amino]-5,5-dimethylhexanoic acid
CID 172210193
1-(4-Methoxypyrimidin-2-yl)piperidine-2-carboxylic acid
CID 43378914
1-(4-Methoxypyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43378920
6-[(4-Methoxypyrimidin-2-yl)amino]hexanoic acid
CID 43378923
7-[(4-Methoxypyrimidin-2-yl)amino]heptanoic acid
CID 43378929
2-[(4-Methoxypyrimidin-2-yl)amino]butanoic acid
CID 43470191
2-[(4-Methoxypyrimidin-2-yl)amino]hexanoic acid
CID 43470263
2-[(4-Methoxypyrimidin-2-yl)amino]-2-methylpentanoic acid
CID 43619335
2-[(4-Methoxypyrimidin-2-yl)amino]pentanoic acid
CID 43631355
2-[1-(4-Methoxypyrimidin-2-yl)piperidin-2-yl]acetic acid
CID 54899529

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxypyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-methoxypyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid (CID 61291799) is 1-[(4-methoxypyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxypyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-methoxypyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid is COc1ccnc(NC2(C(=O)O)CCCCC2)n1.
What is the InChIKey of 1-[(4-methoxypyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is KEJYHROQRQAZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-18-9-5-8-13-11(14-9)15-12(10(16)17)6-3-2-4-7-12/h5,8H,2-4,6-7H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 1-[(4-methoxypyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid?
1-[(4-methoxypyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxypyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61291799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).