4-amino-2-[(4-cyanophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile

C14H11N5S2 — CID 15370313

IUPAC4-amino-2-[(4-cyanophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(SCc2ccc(C#N)cc2)nc(N)c1C#N
InChIInChI=1S/C14H11N5S2/c1-20-13-11(7-16)12(17)18-14(19-13)21-8-10-4-2-9(6-15)3-5-10/h2-5H,8H2,1H3,(H2,17,18,19)
InChIKeyNGTVYVGRZQKYCS-UHFFFAOYSA-N
MW313.41 g/mol
LogP2.82
Rot. Bonds4

About 4-amino-2-[(4-cyanophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile

4-amino-2-[(4-cyanophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 15370313) has the molecular formula C14H11N5S2 and a molecular weight of 313.41 g/mol. Its IUPAC name is 4-amino-2-[(4-cyanophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[(4-cyanophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID15370313
Molecular FormulaC14H11N5S2
Molecular Weight313.41 g/mol
Exact Mass313.05
IUPAC Name4-amino-2-[(4-cyanophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(SCc2ccc(C#N)cc2)nc(N)c1C#N
InChIInChI=1S/C14H11N5S2/c1-20-13-11(7-16)12(17)18-14(19-13)21-8-10-4-2-9(6-15)3-5-10/h2-5H,8H2,1H3,(H2,17,18,19)
InChIKeyNGTVYVGRZQKYCS-UHFFFAOYSA-N
XLogP2.82
TPSA99.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-cyanophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[(4-cyanophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile (CID 15370313) is 4-amino-2-[(4-cyanophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[(4-cyanophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[(4-cyanophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(SCc2ccc(C#N)cc2)nc(N)c1C#N.
What is the InChIKey of 4-amino-2-[(4-cyanophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is NGTVYVGRZQKYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5S2/c1-20-13-11(7-16)12(17)18-14(19-13)21-8-10-4-2-9(6-15)3-5-10/h2-5H,8H2,1H3,(H2,17,18,19).
What are the key properties of 4-amino-2-[(4-cyanophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
4-amino-2-[(4-cyanophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 313.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-cyanophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 15370313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).