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

C17H20N4O3 — CID 99975929

IUPAC(3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESCOc1ccc(Nc2cc(N3CCC[C@H](C(=O)O)C3)ncn2)cc1
InChIInChI=1S/C17H20N4O3/c1-24-14-6-4-13(5-7-14)20-15-9-16(19-11-18-15)21-8-2-3-12(10-21)17(22)23/h4-7,9,11-12H,2-3,8,10H2,1H3,(H,22,23)(H,18,19,20)/t12-/m0/s1
InChIKeyGFMQKMSKHUXGMC-LBPRGKRZSA-N
MW328.37 g/mol
LogP2.53
Rot. Bonds5

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

(3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid (PubChem CID 99975929) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
PubChem CID99975929
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESCOc1ccc(Nc2cc(N3CCC[C@H](C(=O)O)C3)ncn2)cc1
InChIInChI=1S/C17H20N4O3/c1-24-14-6-4-13(5-7-14)20-15-9-16(19-11-18-15)21-8-2-3-12(10-21)17(22)23/h4-7,9,11-12H,2-3,8,10H2,1H3,(H,22,23)(H,18,19,20)/t12-/m0/s1
InChIKeyGFMQKMSKHUXGMC-LBPRGKRZSA-N
XLogP2.53
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.53
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
N-(4-anilinophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90519895
(3S)-1-[6-(3-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975943
(3S)-1-[6-(2-fluoroanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975918
1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidine-3-carboxylic acid
CID 56771463
1-(4-methoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544748
1-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 99975814
N-cyclopropyl-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90519842
(3R)-1-[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975965
N-(3,4-dimethoxyphenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90519727
[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 56863825
N-[4-(dimethylamino)phenyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90519788

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid (CID 99975929) is (3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid is COc1ccc(Nc2cc(N3CCC[C@H](C(=O)O)C3)ncn2)cc1.
What is the InChIKey of (3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is GFMQKMSKHUXGMC-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-24-14-6-4-13(5-7-14)20-15-9-16(19-11-18-15)21-8-2-3-12(10-21)17(22)23/h4-7,9,11-12H,2-3,8,10H2,1H3,(H,22,23)(H,18,19,20)/t12-/m0/s1.
What are the key properties of (3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid?
(3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 99975929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).