2-amino-5-(4-chloro-2-methylphenyl)sulfanyl-1H-pyrimidin-6-one;2-amino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one

C21H18Cl2N6O2S2 — CID 158626537

IUPAC2-amino-5-(4-chloro-2-methylphenyl)sulfanyl-1H-pyrimidin-6-one;2-amino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(Cl)ccc1Sc1cnc(N)[nH]c1=O.Nc1ncc(Sc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C11H10ClN3OS.C10H8ClN3OS/c1-6-4-7(12)2-3-8(6)17-9-5-14-11(13)15-10(9)16;11-6-1-3-7(4-2-6)16-8-5-13-10(12)14-9(8)15/h2-5H,1H3,(H3,13,14,15,16);1-5H,(H3,12,13,14,15)
InChIKeyHYQUULCUUJALGV-UHFFFAOYSA-N
MW521.46 g/mol
LogP4.62
Rot. Bonds4

About 2-amino-5-(4-chloro-2-methylphenyl)sulfanyl-1H-pyrimidin-6-one;2-amino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one

2-amino-5-(4-chloro-2-methylphenyl)sulfanyl-1H-pyrimidin-6-one;2-amino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 158626537) has the molecular formula C21H18Cl2N6O2S2 and a molecular weight of 521.46 g/mol. Its IUPAC name is 2-amino-5-(4-chloro-2-methylphenyl)sulfanyl-1H-pyrimidin-6-one;2-amino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-(4-chloro-2-methylphenyl)sulfanyl-1H-pyrimidin-6-one;2-amino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID158626537
Molecular FormulaC21H18Cl2N6O2S2
Molecular Weight521.46 g/mol
Exact Mass520.03
IUPAC Name2-amino-5-(4-chloro-2-methylphenyl)sulfanyl-1H-pyrimidin-6-one;2-amino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(Cl)ccc1Sc1cnc(N)[nH]c1=O.Nc1ncc(Sc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C11H10ClN3OS.C10H8ClN3OS/c1-6-4-7(12)2-3-8(6)17-9-5-14-11(13)15-10(9)16;11-6-1-3-7(4-2-6)16-8-5-13-10(12)14-9(8)15/h2-5H,1H3,(H3,13,14,15,16);1-5H,(H3,12,13,14,15)
InChIKeyHYQUULCUUJALGV-UHFFFAOYSA-N
XLogP4.62
TPSA143.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.46
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-chloro-2-methylphenyl)sulfanyl-1H-pyrimidin-6-one;2-amino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-(4-chloro-2-methylphenyl)sulfanyl-1H-pyrimidin-6-one;2-amino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one (CID 158626537) is 2-amino-5-(4-chloro-2-methylphenyl)sulfanyl-1H-pyrimidin-6-one;2-amino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-(4-chloro-2-methylphenyl)sulfanyl-1H-pyrimidin-6-one;2-amino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-(4-chloro-2-methylphenyl)sulfanyl-1H-pyrimidin-6-one;2-amino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one is Cc1cc(Cl)ccc1Sc1cnc(N)[nH]c1=O.Nc1ncc(Sc2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-5-(4-chloro-2-methylphenyl)sulfanyl-1H-pyrimidin-6-one;2-amino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is HYQUULCUUJALGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS.C10H8ClN3OS/c1-6-4-7(12)2-3-8(6)17-9-5-14-11(13)15-10(9)16;11-6-1-3-7(4-2-6)16-8-5-13-10(12)14-9(8)15/h2-5H,1H3,(H3,13,14,15,16);1-5H,(H3,12,13,14,15).
What are the key properties of 2-amino-5-(4-chloro-2-methylphenyl)sulfanyl-1H-pyrimidin-6-one;2-amino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one?
2-amino-5-(4-chloro-2-methylphenyl)sulfanyl-1H-pyrimidin-6-one;2-amino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 521.46 g/mol, XLogP of 4.62, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-chloro-2-methylphenyl)sulfanyl-1H-pyrimidin-6-one;2-amino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 158626537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).