1-[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid

C18H21ClN4O2 — CID 113193628

IUPAC1-[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1nc(Nc2ccc(C)c(Cl)c2)cc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C18H21ClN4O2/c1-11-3-4-14(9-15(11)19)22-16-10-17(21-12(2)20-16)23-7-5-13(6-8-23)18(24)25/h3-4,9-10,13H,5-8H2,1-2H3,(H,24,25)(H,20,21,22)
InChIKeyBGDACJDBZFKBBJ-UHFFFAOYSA-N
MW360.85 g/mol
LogP3.79
Rot. Bonds4

About 1-[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 113193628) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 1-[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID113193628
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name1-[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1nc(Nc2ccc(C)c(Cl)c2)cc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C18H21ClN4O2/c1-11-3-4-14(9-15(11)19)22-16-10-17(21-12(2)20-16)23-7-5-13(6-8-23)18(24)25/h3-4,9-10,13H,5-8H2,1-2H3,(H,24,25)(H,20,21,22)
InChIKeyBGDACJDBZFKBBJ-UHFFFAOYSA-N
XLogP3.79
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 99975814
1-[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193605
1-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192759
1-[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193622
N-(3-chloro-4-fluorophenyl)-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112868898
N-(3-chloro-4-methylphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362806
(3R)-1-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975862
1-[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193637
6-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112847704
1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50747982
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748481
1-[4-[[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112878137

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid (CID 113193628) is 1-[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid is Cc1nc(Nc2ccc(C)c(Cl)c2)cc(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is BGDACJDBZFKBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-11-3-4-14(9-15(11)19)22-16-10-17(21-12(2)20-16)23-7-5-13(6-8-23)18(24)25/h3-4,9-10,13H,5-8H2,1-2H3,(H,24,25)(H,20,21,22).
What are the key properties of 1-[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 360.85 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 113193628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).