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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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).