2-amino-4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile

C13H10Cl2N4S2 — CID 1243578

IUPAC2-amino-4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SCc2ccc(Cl)c(Cl)c2)c1C#N
InChIInChI=1S/C13H10Cl2N4S2/c1-20-11-8(5-16)12(19-13(17)18-11)21-6-7-2-3-9(14)10(15)4-7/h2-4H,6H2,1H3,(H2,17,18,19)
InChIKeyNCTNTFRNPSWWAU-UHFFFAOYSA-N
MW357.29 g/mol
LogP4.25
Rot. Bonds4

About 2-amino-4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile

2-amino-4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 1243578) has the molecular formula C13H10Cl2N4S2 and a molecular weight of 357.29 g/mol. Its IUPAC name is 2-amino-4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID1243578
Molecular FormulaC13H10Cl2N4S2
Molecular Weight357.29 g/mol
Exact Mass355.97
IUPAC Name2-amino-4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SCc2ccc(Cl)c(Cl)c2)c1C#N
InChIInChI=1S/C13H10Cl2N4S2/c1-20-11-8(5-16)12(19-13(17)18-11)21-6-7-2-3-9(14)10(15)4-7/h2-4H,6H2,1H3,(H2,17,18,19)
InChIKeyNCTNTFRNPSWWAU-UHFFFAOYSA-N
XLogP4.25
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile (CID 1243578) is 2-amino-4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(N)nc(SCc2ccc(Cl)c(Cl)c2)c1C#N.
What is the InChIKey of 2-amino-4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is NCTNTFRNPSWWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4S2/c1-20-11-8(5-16)12(19-13(17)18-11)21-6-7-2-3-9(14)10(15)4-7/h2-4H,6H2,1H3,(H2,17,18,19).
What are the key properties of 2-amino-4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
2-amino-4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 357.29 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 1243578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).