2-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid

C14H21N3O4 — CID 115354770

IUPAC2-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(OC)nc(NCC2CCCCC2C(=O)O)n1
InChIInChI=1S/C14H21N3O4/c1-20-11-7-12(21-2)17-14(16-11)15-8-9-5-3-4-6-10(9)13(18)19/h7,9-10H,3-6,8H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyBPFDTCJNMZDKOG-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.80
Rot. Bonds6

About 2-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid

2-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115354770) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115354770
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(OC)nc(NCC2CCCCC2C(=O)O)n1
InChIInChI=1S/C14H21N3O4/c1-20-11-7-12(21-2)17-14(16-11)15-8-9-5-3-4-6-10(9)13(18)19/h7,9-10H,3-6,8H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyBPFDTCJNMZDKOG-UHFFFAOYSA-N
XLogP1.80
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-[(2-chlorocyclohexyl)methyl]-4,6-dimethoxypyrimidin-2-amine
CID 113293077
N-(cyclopentylmethyl)-4,6-dimethoxypyrimidin-2-amine
CID 113278339
2-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 107543046
2-[[(4-propan-2-yloxypyrimidin-2-yl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115974164
2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 66318562
2-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxylic acid
CID 80758793
trans-(1S,2R)-2-[[(5-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 108781400
4,6-dimethoxy-N-[(1-methylpiperidin-2-yl)methyl]pyrimidin-2-amine
CID 115355065
2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]cyclopentane-1-carboxylic acid
CID 107605555
cis-(1S,2R)-2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid
CID 138032937
4,6-dimethoxy-N-[(1-methylpiperidin-4-yl)methyl]pyrimidin-2-amine
CID 115355062
2-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]cyclopentane-1-carboxylic acid
CID 114474524

Frequently Asked Questions

What is the IUPAC name of 2-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 115354770) is 2-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is COc1cc(OC)nc(NCC2CCCCC2C(=O)O)n1.
What is the InChIKey of 2-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is BPFDTCJNMZDKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-20-11-7-12(21-2)17-14(16-11)15-8-9-5-3-4-6-10(9)13(18)19/h7,9-10H,3-6,8H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
2-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115354770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).