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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Related Compounds

4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
CID 135005337
4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine-5-carbonitrile
CID 100775958
4-amino-2-benzylsulfanyl-6-propylpyrimidine-5-carbonitrile
CID 100775845
4-amino-2-[(4-methylphenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 2746219
2,4-diamino-6-methylsulfanylpyrimidine-5-carbonitrile
CID 16795548
2-amino-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 1387121
methyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 100775962
4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine-5-carbonitrile
CID 100776333
5-fluoro-6-methylsulfanyl-2-(naphthalen-2-ylmethylsulfanyl)pyrimidin-4-amine
CID 23294048
2-amino-6-methylsulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile
CID 760984
2,4,6-tris(methylsulfanyl)pyrimidine-5-carbonitrile
CID 11053865
4-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 4770809

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).