(3S)-1-[6-(3-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-3-carboxylic acid

C18H22N4O3 — CID 99975943

IUPAC(3S)-1-[6-(3-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESCOc1cccc(Nc2cc(N3CCC[C@H](C(=O)O)C3)nc(C)n2)c1
InChIInChI=1S/C18H22N4O3/c1-12-19-16(21-14-6-3-7-15(9-14)25-2)10-17(20-12)22-8-4-5-13(11-22)18(23)24/h3,6-7,9-10,13H,4-5,8,11H2,1-2H3,(H,23,24)(H,19,20,21)/t13-/m0/s1
InChIKeyCIXUESSUVMIVPV-ZDUSSCGKSA-N
MW342.40 g/mol
LogP2.84
Rot. Bonds5

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

(3S)-1-[6-(3-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-3-carboxylic acid (PubChem CID 99975943) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (3S)-1-[6-(3-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[6-(3-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-3-carboxylic acid
PubChem CID99975943
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(3S)-1-[6-(3-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESCOc1cccc(Nc2cc(N3CCC[C@H](C(=O)O)C3)nc(C)n2)c1
InChIInChI=1S/C18H22N4O3/c1-12-19-16(21-14-6-3-7-15(9-14)25-2)10-17(20-12)22-8-4-5-13(11-22)18(23)24/h3,6-7,9-10,13H,4-5,8,11H2,1-2H3,(H,23,24)(H,19,20,21)/t13-/m0/s1
InChIKeyCIXUESSUVMIVPV-ZDUSSCGKSA-N
XLogP2.84
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975862
1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748172
(3R)-1-[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975965
(3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975929
N-(3-methoxyphenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112874751
1-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 99975814
N-(3-methoxyphenyl)-2-methyl-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 112847330
N-(4-methoxyphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868530
2-methyl-N-(3-methylphenyl)-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112876539
4-N-(3-methoxyphenyl)-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 142666875
1-(6-chloro-2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 121204774
1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748054

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-(3-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[6-(3-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-3-carboxylic acid (CID 99975943) is (3S)-1-[6-(3-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[6-(3-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[6-(3-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-3-carboxylic acid is COc1cccc(Nc2cc(N3CCC[C@H](C(=O)O)C3)nc(C)n2)c1.
What is the InChIKey of (3S)-1-[6-(3-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is CIXUESSUVMIVPV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-19-16(21-14-6-3-7-15(9-14)25-2)10-17(20-12)22-8-4-5-13(11-22)18(23)24/h3,6-7,9-10,13H,4-5,8,11H2,1-2H3,(H,23,24)(H,19,20,21)/t13-/m0/s1.
What are the key properties of (3S)-1-[6-(3-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-3-carboxylic acid?
(3S)-1-[6-(3-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-(3-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 99975943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).