3-[3-chloro-4-[4-(pyrazin-2-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one

C22H24ClN5O — CID 118188374

IUPAC3-[3-chloro-4-[4-(pyrazin-2-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCC(Cc4cnccn4)CC3)c(Cl)c2)c(C)n1
InChIInChI=1S/C22H24ClN5O/c1-15-11-22(29)28(16(2)26-15)19-3-4-21(20(23)13-19)27-9-5-17(6-10-27)12-18-14-24-7-8-25-18/h3-4,7-8,11,13-14,17H,5-6,9-10,12H2,1-2H3
InChIKeyYACWQBDVKJXBQY-UHFFFAOYSA-N
MW409.92 g/mol
LogP3.75
Rot. Bonds4

About 3-[3-chloro-4-[4-(pyrazin-2-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one

3-[3-chloro-4-[4-(pyrazin-2-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 118188374) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is 3-[3-chloro-4-[4-(pyrazin-2-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3-chloro-4-[4-(pyrazin-2-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
PubChem CID118188374
Molecular FormulaC22H24ClN5O
Molecular Weight409.92 g/mol
Exact Mass409.17
IUPAC Name3-[3-chloro-4-[4-(pyrazin-2-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCC(Cc4cnccn4)CC3)c(Cl)c2)c(C)n1
InChIInChI=1S/C22H24ClN5O/c1-15-11-22(29)28(16(2)26-15)19-3-4-21(20(23)13-19)27-9-5-17(6-10-27)12-18-14-24-7-8-25-18/h3-4,7-8,11,13-14,17H,5-6,9-10,12H2,1-2H3
InChIKeyYACWQBDVKJXBQY-UHFFFAOYSA-N
XLogP3.75
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-[[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]methyl]naphthalene-2-carbonitrile
CID 118164660
3-[3-chloro-4-[4-(1H-indol-4-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 118188312
3-[3-chloro-4-[4-[[(2R)-oxolan-2-yl]methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 134268081
3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 134285308
2,6-dimethyl-3-[3-methyl-4-[4-(quinolin-8-ylmethyl)piperidin-1-yl]phenyl]pyrimidin-4-one
CID 134268062
3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile
CID 118164669
3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 118164662
3-[4-[4-[(3-fluorophenoxy)methyl]piperidin-1-yl]-3-methylphenyl]-2,6-dimethylpyrimidin-4-one
CID 134268104
(3S,4R)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134706131
2-[4-(pyrazin-2-ylmethyl)piperidin-1-yl]aniline
CID 166583746
3-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-iodophenoxy)methyl]-6-methylpyrimidin-4-one
CID 137402511
4,5-dichloro-2-[3-chloro-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]pyridazin-3-one
CID 133317815

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[4-(pyrazin-2-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[3-chloro-4-[4-(pyrazin-2-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one (CID 118188374) is 3-[3-chloro-4-[4-(pyrazin-2-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[3-chloro-4-[4-(pyrazin-2-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[3-chloro-4-[4-(pyrazin-2-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(-c2ccc(N3CCC(Cc4cnccn4)CC3)c(Cl)c2)c(C)n1.
What is the InChIKey of 3-[3-chloro-4-[4-(pyrazin-2-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is YACWQBDVKJXBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O/c1-15-11-22(29)28(16(2)26-15)19-3-4-21(20(23)13-19)27-9-5-17(6-10-27)12-18-14-24-7-8-25-18/h3-4,7-8,11,13-14,17H,5-6,9-10,12H2,1-2H3.
What are the key properties of 3-[3-chloro-4-[4-(pyrazin-2-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
3-[3-chloro-4-[4-(pyrazin-2-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 409.92 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[4-(pyrazin-2-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 118188374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).