6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(2,4-dichlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C15H12Cl2N6O2S2 — CID 2815449

IUPAC6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(2,4-dichlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESNc1[nH]c(=S)[nH]c(=O)c1C(c1ccc(Cl)cc1Cl)c1c(N)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C15H12Cl2N6O2S2/c16-4-1-2-5(6(17)3-4)7(8-10(18)20-14(26)22-12(8)24)9-11(19)21-15(27)23-13(9)25/h1-3,7H,(H4,18,20,22,24,26)(H4,19,21,23,25,27)
InChIKeyMCSLPMRRCQXIOV-UHFFFAOYSA-N
MW443.34 g/mol
LogP2.83
Rot. Bonds3

About 6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(2,4-dichlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(2,4-dichlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 2815449) has the molecular formula C15H12Cl2N6O2S2 and a molecular weight of 443.34 g/mol. Its IUPAC name is 6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(2,4-dichlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(2,4-dichlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID2815449
Molecular FormulaC15H12Cl2N6O2S2
Molecular Weight443.34 g/mol
Exact Mass441.98
IUPAC Name6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(2,4-dichlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESNc1[nH]c(=S)[nH]c(=O)c1C(c1ccc(Cl)cc1Cl)c1c(N)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C15H12Cl2N6O2S2/c16-4-1-2-5(6(17)3-4)7(8-10(18)20-14(26)22-12(8)24)9-11(19)21-15(27)23-13(9)25/h1-3,7H,(H4,18,20,22,24,26)(H4,19,21,23,25,27)
InChIKeyMCSLPMRRCQXIOV-UHFFFAOYSA-N
XLogP2.83
TPSA149.34 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.34
LogP ≤ 52.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(2,4-dichlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(2,4-dichlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(2,4-dichlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 2815449) is 6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(2,4-dichlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(2,4-dichlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(2,4-dichlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is Nc1[nH]c(=S)[nH]c(=O)c1C(c1ccc(Cl)cc1Cl)c1c(N)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(2,4-dichlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is MCSLPMRRCQXIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N6O2S2/c16-4-1-2-5(6(17)3-4)7(8-10(18)20-14(26)22-12(8)24)9-11(19)21-15(27)23-13(9)25/h1-3,7H,(H4,18,20,22,24,26)(H4,19,21,23,25,27).
What are the key properties of 6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(2,4-dichlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(2,4-dichlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 443.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(2,4-dichlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 2815449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).