6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-3-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-one

C17H22ClN5OS — CID 145209984

IUPAC6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-3-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-one
SMILESCC1CCN(c2nc(N)c(Sc3cccc(N)c3Cl)c(=O)n2C)CC1
InChIInChI=1S/C17H22ClN5OS/c1-10-6-8-23(9-7-10)17-21-15(20)14(16(24)22(17)2)25-12-5-3-4-11(19)13(12)18/h3-5,10H,6-9,19-20H2,1-2H3
InChIKeyAEXZOTZIKHYFDC-UHFFFAOYSA-N
MW379.92 g/mol
LogP2.99
Rot. Bonds3

About 6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-3-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-one

6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-3-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-one (PubChem CID 145209984) has the molecular formula C17H22ClN5OS and a molecular weight of 379.92 g/mol. Its IUPAC name is 6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-3-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-3-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-one
PubChem CID145209984
Molecular FormulaC17H22ClN5OS
Molecular Weight379.92 g/mol
Exact Mass379.12
IUPAC Name6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-3-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-one
SMILESCC1CCN(c2nc(N)c(Sc3cccc(N)c3Cl)c(=O)n2C)CC1
InChIInChI=1S/C17H22ClN5OS/c1-10-6-8-23(9-7-10)17-21-15(20)14(16(24)22(17)2)25-12-5-3-4-11(19)13(12)18/h3-5,10H,6-9,19-20H2,1-2H3
InChIKeyAEXZOTZIKHYFDC-UHFFFAOYSA-N
XLogP2.99
TPSA90.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.92
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-3-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-one?
The IUPAC name of 6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-3-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-one (CID 145209984) is 6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-3-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-one.
What is the SMILES notation for 6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-3-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-one?
The canonical SMILES for 6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-3-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-one is CC1CCN(c2nc(N)c(Sc3cccc(N)c3Cl)c(=O)n2C)CC1.
What is the InChIKey of 6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-3-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-one?
The InChIKey is AEXZOTZIKHYFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5OS/c1-10-6-8-23(9-7-10)17-21-15(20)14(16(24)22(17)2)25-12-5-3-4-11(19)13(12)18/h3-5,10H,6-9,19-20H2,1-2H3.
What are the key properties of 6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-3-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-one?
6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-3-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-one has a molecular weight of 379.92 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-3-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-one is sourced from PubChem (CID 145209984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).