2-[4-[(5-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one

C17H22ClN7O — CID 138374304

IUPAC2-[4-[(5-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one
SMILESCN1CCCC2C(=O)N=C(N3CCN(Cc4ncc(Cl)cn4)CC3)N=C21
InChIInChI=1S/C17H22ClN7O/c1-23-4-2-3-13-15(23)21-17(22-16(13)26)25-7-5-24(6-8-25)11-14-19-9-12(18)10-20-14/h9-10,13H,2-8,11H2,1H3
InChIKeyXCXFXRRUHZAKOK-UHFFFAOYSA-N
MW375.86 g/mol
LogP0.88
Rot. Bonds2

About 2-[4-[(5-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one

2-[4-[(5-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one (PubChem CID 138374304) has the molecular formula C17H22ClN7O and a molecular weight of 375.86 g/mol. Its IUPAC name is 2-[4-[(5-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[(5-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one
PubChem CID138374304
Molecular FormulaC17H22ClN7O
Molecular Weight375.86 g/mol
Exact Mass375.16
IUPAC Name2-[4-[(5-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one
SMILESCN1CCCC2C(=O)N=C(N3CCN(Cc4ncc(Cl)cn4)CC3)N=C21
InChIInChI=1S/C17H22ClN7O/c1-23-4-2-3-13-15(23)21-17(22-16(13)26)25-7-5-24(6-8-25)11-14-19-9-12(18)10-20-14/h9-10,13H,2-8,11H2,1H3
InChIKeyXCXFXRRUHZAKOK-UHFFFAOYSA-N
XLogP0.88
TPSA77.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(5-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

US9624218, Example 5
CID 138374296
US9624218, Example 15
CID 138374301
US9624218, Example 39
CID 138374315
US9624218, Example 17
CID 138374303
US9624218, Example 41
CID 138374317
2-[4-(5-Chloropyrimidin-2-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 75382033
2-[2-(Dimethylamino)ethyl]-9-[(2-isopropylpyrimidin-5-YL)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70715515
(5S)-1-ethyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-2-one
CID 97125444
5-Chloro-2-[3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]pyrimidine
CID 163354588
2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-fluoro-6-propan-2-yl-5H-pyrimidin-4-one
CID 168003733
2-[1-(5-Chloropyrimidin-2-yl)piperidin-4-yl]-1-(4,4-difluoropiperidin-1-yl)ethan-1-one
CID 171992948
[1-(5-Chloropyrimidin-4-yl)piperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 172000614

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[(5-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one (CID 138374304) is 2-[4-[(5-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[(5-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[(5-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one is CN1CCCC2C(=O)N=C(N3CCN(Cc4ncc(Cl)cn4)CC3)N=C21.
What is the InChIKey of 2-[4-[(5-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one?
The InChIKey is XCXFXRRUHZAKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN7O/c1-23-4-2-3-13-15(23)21-17(22-16(13)26)25-7-5-24(6-8-25)11-14-19-9-12(18)10-20-14/h9-10,13H,2-8,11H2,1H3.
What are the key properties of 2-[4-[(5-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one?
2-[4-[(5-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one has a molecular weight of 375.86 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138374304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).