2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C14H15N3OS — CID 136923254

IUPAC2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESNc1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIInChI=1S/C14H15N3OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8,15H2,(H,16,17,18)
InChIKeyCMZKLYQZAWYERG-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.13
Rot. Bonds3

About 2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 136923254) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID136923254
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESNc1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIInChI=1S/C14H15N3OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8,15H2,(H,16,17,18)
InChIKeyCMZKLYQZAWYERG-UHFFFAOYSA-N
XLogP2.13
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135463918
2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135546853
propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate
CID 136685393
2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135412230
2-[[4-[4-(3-aminopropylsulfonyl)phenyl]phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 160927814
3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 136923072
2-[(5-amino-3-propan-2-ylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593187
2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135617884
2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135504848
2-[(3,5-dimethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593265
2-(2-hydroxypropylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 142062375
2-[(5-chloro-3-methylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593055

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 136923254) is 2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is Nc1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is CMZKLYQZAWYERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8,15H2,(H,16,17,18).
What are the key properties of 2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 273.36 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 136923254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).