2-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid

C18H23N5O2 — CID 95867019

IUPAC2-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCC(C)N1CCN(c2nccc(-c3cc(C(=O)O)ccn3)n2)C[C@@H]1C
InChIInChI=1S/C18H23N5O2/c1-12(2)23-9-8-22(11-13(23)3)18-20-7-5-15(21-18)16-10-14(17(24)25)4-6-19-16/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,24,25)/t13-/m0/s1
InChIKeyYBEVTERYBSBAJK-ZDUSSCGKSA-N
MW341.42 g/mol
LogP2.16
Rot. Bonds4

About 2-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 95867019) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID95867019
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name2-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCC(C)N1CCN(c2nccc(-c3cc(C(=O)O)ccn3)n2)C[C@@H]1C
InChIInChI=1S/C18H23N5O2/c1-12(2)23-9-8-22(11-13(23)3)18-20-7-5-15(21-18)16-10-14(17(24)25)4-6-19-16/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,24,25)/t13-/m0/s1
InChIKeyYBEVTERYBSBAJK-ZDUSSCGKSA-N
XLogP2.16
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 70785821
2-[2-[(2S)-2-(2-aminoethyl)morpholin-4-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 95875869
2-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 95882898
2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid;hydrochloride
CID 154895382
2-[2-(3-methylbutyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 56874192
2-[2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 70767572
2-[2-(2-methylpropyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 56878845
2-[2-(7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 70713165
bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);oxalic acid;ruthenium
CID 11982105
2-(2-pyridin-4-ylpyrimidin-4-yl)pyridine-4-carboxylic acid
CID 56861601
2-(4-tert-butylpiperazin-1-yl)-4-propan-2-ylpyrimidine;N,N-dimethyl-4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carboxamide;2-(4-ethylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-4-propan-2-ylpyrimidine;2-piperazin-1-yl-4-propan-2-ylpyrimidine;4-propan-2-yl-2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidine
CID 158609469
2-(1-methylimidazol-2-yl)pyridine-4-carboxylic acid
CID 84671306

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 95867019) is 2-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid is CC(C)N1CCN(c2nccc(-c3cc(C(=O)O)ccn3)n2)C[C@@H]1C.
What is the InChIKey of 2-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is YBEVTERYBSBAJK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12(2)23-9-8-22(11-13(23)3)18-20-7-5-15(21-18)16-10-14(17(24)25)4-6-19-16/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,24,25)/t13-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 341.42 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 95867019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).