2-[4-[[(3S)-3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one

C22H25N5O — CID 135996418

IUPAC2-[4-[[(3S)-3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESNC[C@@H]1CCCN(Cc2ccc(-c3nc(-c4ccncc4)cc(=O)[nH]3)cc2)C1
InChIInChI=1S/C22H25N5O/c23-13-17-2-1-11-27(15-17)14-16-3-5-19(6-4-16)22-25-20(12-21(28)26-22)18-7-9-24-10-8-18/h3-10,12,17H,1-2,11,13-15,23H2,(H,25,26,28)/t17-/m0/s1
InChIKeySGWQMYTXVOICLV-KRWDZBQOSA-N
MW375.48 g/mol
LogP2.67
Rot. Bonds5

About 2-[4-[[(3S)-3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one

2-[4-[[(3S)-3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 135996418) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 2-[4-[[(3S)-3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[[(3S)-3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID135996418
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name2-[4-[[(3S)-3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESNC[C@@H]1CCCN(Cc2ccc(-c3nc(-c4ccncc4)cc(=O)[nH]3)cc2)C1
InChIInChI=1S/C22H25N5O/c23-13-17-2-1-11-27(15-17)14-16-3-5-19(6-4-16)22-25-20(12-21(28)26-22)18-7-9-24-10-8-18/h3-10,12,17H,1-2,11,13-15,23H2,(H,25,26,28)/t17-/m0/s1
InChIKeySGWQMYTXVOICLV-KRWDZBQOSA-N
XLogP2.67
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 135987008
2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
CID 154890395
4-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136681421
2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 135966306
4-[1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136765667
2-pyridin-4-yl-4-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136673491
2-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136881151
2-[2-methoxy-4-[[(3S)-3-(6-oxo-2-pyridin-4-yl-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]phenoxy]acetamide
CID 136673512
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methanamine
CID 18426222
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136850333
4-(2-chlorophenyl)-2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one
CID 135966311
4-(methoxymethyl)-2-[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136869640

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[[(3S)-3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one (CID 135996418) is 2-[4-[[(3S)-3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[[(3S)-3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[[(3S)-3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one is NC[C@@H]1CCCN(Cc2ccc(-c3nc(-c4ccncc4)cc(=O)[nH]3)cc2)C1.
What is the InChIKey of 2-[4-[[(3S)-3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is SGWQMYTXVOICLV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N5O/c23-13-17-2-1-11-27(15-17)14-16-3-5-19(6-4-16)22-25-20(12-21(28)26-22)18-7-9-24-10-8-18/h3-10,12,17H,1-2,11,13-15,23H2,(H,25,26,28)/t17-/m0/s1.
What are the key properties of 2-[4-[[(3S)-3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
2-[4-[[(3S)-3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 375.48 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135996418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).