2-phenyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-thione

C19H17N3S — CID 940591

IUPAC2-phenyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(-c2ccccc2)n(Cc2ccccn2)c2c1CCC2
InChIInChI=1S/C19H17N3S/c23-19-16-10-6-11-17(16)22(13-15-9-4-5-12-20-15)18(21-19)14-7-2-1-3-8-14/h1-5,7-9,12H,6,10-11,13H2
InChIKeyZJWCIGHCYOJCOR-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.21
Rot. Bonds3

About 2-phenyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-thione

2-phenyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-thione (PubChem CID 940591) has the molecular formula C19H17N3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-phenyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-phenyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-thione
PubChem CID940591
Molecular FormulaC19H17N3S
Molecular Weight319.43 g/mol
Exact Mass319.11
IUPAC Name2-phenyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(-c2ccccc2)n(Cc2ccccn2)c2c1CCC2
InChIInChI=1S/C19H17N3S/c23-19-16-10-6-11-17(16)22(13-15-9-4-5-12-20-15)18(21-19)14-7-2-1-3-8-14/h1-5,7-9,12H,6,10-11,13H2
InChIKeyZJWCIGHCYOJCOR-UHFFFAOYSA-N
XLogP4.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-1-(3-phenylpropyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 992621
4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 18581405
2-phenyl-1-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 3983081
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
CID 40618152
4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518872
4-[(2-methylphenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518917
2-phenyl-1-(2-pyridin-2-ylethyl)benzimidazole
CID 12758390
1-(furan-2-ylmethyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 1264593
3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
CID 3702221
2-[(2-chloro-5-phenylpyrrol-1-yl)methyl]pyridine
CID 141409336
1-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 18581443
4-[(4-nitrophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518875

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-phenyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-thione (CID 940591) is 2-phenyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-phenyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-phenyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-thione is S=c1nc(-c2ccccc2)n(Cc2ccccn2)c2c1CCC2.
What is the InChIKey of 2-phenyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-thione?
The InChIKey is ZJWCIGHCYOJCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3S/c23-19-16-10-6-11-17(16)22(13-15-9-4-5-12-20-15)18(21-19)14-7-2-1-3-8-14/h1-5,7-9,12H,6,10-11,13H2.
What are the key properties of 2-phenyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-thione?
2-phenyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-thione has a molecular weight of 319.43 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 940591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).