2,6-diamino-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one

C11H10Cl2N4OS — CID 145209998

IUPAC2,6-diamino-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one
SMILESCn1c(N)nc(N)c(Sc2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C11H10Cl2N4OS/c1-17-10(18)8(9(14)16-11(17)15)19-6-4-2-3-5(12)7(6)13/h2-4H,14H2,1H3,(H2,15,16)
InChIKeyXJIUQAVWEIWKFH-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.40
Rot. Bonds2

About 2,6-diamino-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one

2,6-diamino-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one (PubChem CID 145209998) has the molecular formula C11H10Cl2N4OS and a molecular weight of 317.20 g/mol. Its IUPAC name is 2,6-diamino-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2,6-diamino-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one
PubChem CID145209998
Molecular FormulaC11H10Cl2N4OS
Molecular Weight317.20 g/mol
Exact Mass316.00
IUPAC Name2,6-diamino-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one
SMILESCn1c(N)nc(N)c(Sc2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C11H10Cl2N4OS/c1-17-10(18)8(9(14)16-11(17)15)19-6-4-2-3-5(12)7(6)13/h2-4H,14H2,1H3,(H2,15,16)
InChIKeyXJIUQAVWEIWKFH-UHFFFAOYSA-N
XLogP2.40
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one?
The IUPAC name of 2,6-diamino-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one (CID 145209998) is 2,6-diamino-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one.
What is the SMILES notation for 2,6-diamino-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one?
The canonical SMILES for 2,6-diamino-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one is Cn1c(N)nc(N)c(Sc2cccc(Cl)c2Cl)c1=O.
What is the InChIKey of 2,6-diamino-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one?
The InChIKey is XJIUQAVWEIWKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4OS/c1-17-10(18)8(9(14)16-11(17)15)19-6-4-2-3-5(12)7(6)13/h2-4H,14H2,1H3,(H2,15,16).
What are the key properties of 2,6-diamino-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one?
2,6-diamino-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one has a molecular weight of 317.20 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one is sourced from PubChem (CID 145209998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).