2-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one

C21H26N6O — CID 135966300

IUPAC2-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one
SMILESNC1CCN(Cc2ccc(-c3nc(CCn4cccn4)cc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C21H26N6O/c22-18-6-11-26(12-7-18)15-16-2-4-17(5-3-16)21-24-19(14-20(28)25-21)8-13-27-10-1-9-23-27/h1-5,9-10,14,18H,6-8,11-13,15,22H2,(H,24,25,28)
InChIKeyJKXSTDFOIGSHGL-UHFFFAOYSA-N
MW378.48 g/mol
LogP1.80
Rot. Bonds6

About 2-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one

2-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one (PubChem CID 135966300) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one
PubChem CID135966300
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name2-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one
SMILESNC1CCN(Cc2ccc(-c3nc(CCn4cccn4)cc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C21H26N6O/c22-18-6-11-26(12-7-18)15-16-2-4-17(5-3-16)21-24-19(14-20(28)25-21)8-13-27-10-1-9-23-27/h1-5,9-10,14,18H,6-8,11-13,15,22H2,(H,24,25,28)
InChIKeyJKXSTDFOIGSHGL-UHFFFAOYSA-N
XLogP1.80
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one (CID 135966300) is 2-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one is NC1CCN(Cc2ccc(-c3nc(CCn4cccn4)cc(=O)[nH]3)cc2)CC1.
What is the InChIKey of 2-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one?
The InChIKey is JKXSTDFOIGSHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c22-18-6-11-26(12-7-18)15-16-2-4-17(5-3-16)21-24-19(14-20(28)25-21)8-13-27-10-1-9-23-27/h1-5,9-10,14,18H,6-8,11-13,15,22H2,(H,24,25,28).
What are the key properties of 2-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one?
2-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one has a molecular weight of 378.48 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135966300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).