(3R)-1-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid

C18H22N4O2 — CID 99975862

IUPAC(3R)-1-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESCc1ccc(Nc2cc(N3CCC[C@@H](C(=O)O)C3)nc(C)n2)cc1
InChIInChI=1S/C18H22N4O2/c1-12-5-7-15(8-6-12)21-16-10-17(20-13(2)19-16)22-9-3-4-14(11-22)18(23)24/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,23,24)(H,19,20,21)/t14-/m1/s1
InChIKeyOVHMZGXAIOPQQA-CQSZACIVSA-N
MW326.40 g/mol
LogP3.14
Rot. Bonds4

About (3R)-1-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid

(3R)-1-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid (PubChem CID 99975862) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (3R)-1-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
PubChem CID99975862
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(3R)-1-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESCc1ccc(Nc2cc(N3CCC[C@@H](C(=O)O)C3)nc(C)n2)cc1
InChIInChI=1S/C18H22N4O2/c1-12-5-7-15(8-6-12)21-16-10-17(20-13(2)19-16)22-9-3-4-14(11-22)18(23)24/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,23,24)(H,19,20,21)/t14-/m1/s1
InChIKeyOVHMZGXAIOPQQA-CQSZACIVSA-N
XLogP3.14
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975965
(3S)-1-[6-(3-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975943
(3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975929
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]cyclopentanecarboxamide
CID 50748406
1-(6-chloro-2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 121204774
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748481
1-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 99975814
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748367
1-[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193628
2-methyl-6-(3-methylpiperidin-1-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 112876602
1-[6-(methoxymethyl)-2-methylpyrimidin-4-yl]piperidine-3-carboxylic acid
CID 110277709
1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50747982

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid (CID 99975862) is (3R)-1-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid is Cc1ccc(Nc2cc(N3CCC[C@@H](C(=O)O)C3)nc(C)n2)cc1.
What is the InChIKey of (3R)-1-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is OVHMZGXAIOPQQA-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-5-7-15(8-6-12)21-16-10-17(20-13(2)19-16)22-9-3-4-14(11-22)18(23)24/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,23,24)(H,19,20,21)/t14-/m1/s1.
What are the key properties of (3R)-1-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid?
(3R)-1-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 99975862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).