4-[[[4-(3-chlorophenyl)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid

C19H22ClN3O2 — CID 118724380

IUPAC4-[[[4-(3-chlorophenyl)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(-c2cccc(Cl)c2)nc(NCC2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C19H22ClN3O2/c1-12-9-17(15-3-2-4-16(20)10-15)23-19(22-12)21-11-13-5-7-14(8-6-13)18(24)25/h2-4,9-10,13-14H,5-8,11H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyBWJQBGYTLRKQDE-UHFFFAOYSA-N
MW359.86 g/mol
LogP4.41
Rot. Bonds5

About 4-[[[4-(3-chlorophenyl)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[4-(3-chlorophenyl)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 118724380) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 4-[[[4-(3-chlorophenyl)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(3-chlorophenyl)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID118724380
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name4-[[[4-(3-chlorophenyl)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(-c2cccc(Cl)c2)nc(NCC2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C19H22ClN3O2/c1-12-9-17(15-3-2-4-16(20)10-15)23-19(22-12)21-11-13-5-7-14(8-6-13)18(24)25/h2-4,9-10,13-14H,5-8,11H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyBWJQBGYTLRKQDE-UHFFFAOYSA-N
XLogP4.41
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(3-chlorophenyl)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-(3-chlorophenyl)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 118724380) is 4-[[[4-(3-chlorophenyl)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-(3-chlorophenyl)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-(3-chlorophenyl)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1cc(-c2cccc(Cl)c2)nc(NCC2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 4-[[[4-(3-chlorophenyl)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is BWJQBGYTLRKQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-12-9-17(15-3-2-4-16(20)10-15)23-19(22-12)21-11-13-5-7-14(8-6-13)18(24)25/h2-4,9-10,13-14H,5-8,11H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-[[[4-(3-chlorophenyl)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-(3-chlorophenyl)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 359.86 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(3-chlorophenyl)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118724380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).