N-(4-hydroxysulfanylphenyl)-N,2-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

C15H17N3OS — CID 122633281

IUPACN-(4-hydroxysulfanylphenyl)-N,2-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESCc1nc2c(c(N(C)c3ccc(SO)cc3)n1)CCC2
InChIInChI=1S/C15H17N3OS/c1-10-16-14-5-3-4-13(14)15(17-10)18(2)11-6-8-12(20-19)9-7-11/h6-9,19H,3-5H2,1-2H3
InChIKeySSDUKTQMBOPKFJ-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.61
Rot. Bonds3

About N-(4-hydroxysulfanylphenyl)-N,2-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

N-(4-hydroxysulfanylphenyl)-N,2-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (PubChem CID 122633281) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is N-(4-hydroxysulfanylphenyl)-N,2-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-hydroxysulfanylphenyl)-N,2-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
PubChem CID122633281
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC NameN-(4-hydroxysulfanylphenyl)-N,2-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESCc1nc2c(c(N(C)c3ccc(SO)cc3)n1)CCC2
InChIInChI=1S/C15H17N3OS/c1-10-16-14-5-3-4-13(14)15(17-10)18(2)11-6-8-12(20-19)9-7-11/h6-9,19H,3-5H2,1-2H3
InChIKeySSDUKTQMBOPKFJ-UHFFFAOYSA-N
XLogP3.61
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxysulfanylphenyl)-N,2-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The IUPAC name of N-(4-hydroxysulfanylphenyl)-N,2-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (CID 122633281) is N-(4-hydroxysulfanylphenyl)-N,2-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.
What is the SMILES notation for N-(4-hydroxysulfanylphenyl)-N,2-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The canonical SMILES for N-(4-hydroxysulfanylphenyl)-N,2-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is Cc1nc2c(c(N(C)c3ccc(SO)cc3)n1)CCC2.
What is the InChIKey of N-(4-hydroxysulfanylphenyl)-N,2-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The InChIKey is SSDUKTQMBOPKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-10-16-14-5-3-4-13(14)15(17-10)18(2)11-6-8-12(20-19)9-7-11/h6-9,19H,3-5H2,1-2H3.
What are the key properties of N-(4-hydroxysulfanylphenyl)-N,2-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
N-(4-hydroxysulfanylphenyl)-N,2-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine has a molecular weight of 287.39 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxysulfanylphenyl)-N,2-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is sourced from PubChem (CID 122633281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).