4-amino-2-[(4-methylphenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile

C14H14N4S2 — CID 2746219

IUPAC4-amino-2-[(4-methylphenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(CSc2ccc(C)cc2)nc(N)c1C#N
InChIInChI=1S/C14H14N4S2/c1-9-3-5-10(6-4-9)20-8-12-17-13(16)11(7-15)14(18-12)19-2/h3-6H,8H2,1-2H3,(H2,16,17,18)
InChIKeyKDTCBIYLYFKKHT-UHFFFAOYSA-N
MW302.43 g/mol
LogP3.25
Rot. Bonds4

About 4-amino-2-[(4-methylphenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile

4-amino-2-[(4-methylphenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 2746219) has the molecular formula C14H14N4S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is 4-amino-2-[(4-methylphenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[(4-methylphenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID2746219
Molecular FormulaC14H14N4S2
Molecular Weight302.43 g/mol
Exact Mass302.07
IUPAC Name4-amino-2-[(4-methylphenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(CSc2ccc(C)cc2)nc(N)c1C#N
InChIInChI=1S/C14H14N4S2/c1-9-3-5-10(6-4-9)20-8-12-17-13(16)11(7-15)14(18-12)19-2/h3-6H,8H2,1-2H3,(H2,16,17,18)
InChIKeyKDTCBIYLYFKKHT-UHFFFAOYSA-N
XLogP3.25
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-methylphenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[(4-methylphenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile (CID 2746219) is 4-amino-2-[(4-methylphenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[(4-methylphenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[(4-methylphenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(CSc2ccc(C)cc2)nc(N)c1C#N.
What is the InChIKey of 4-amino-2-[(4-methylphenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is KDTCBIYLYFKKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S2/c1-9-3-5-10(6-4-9)20-8-12-17-13(16)11(7-15)14(18-12)19-2/h3-6H,8H2,1-2H3,(H2,16,17,18).
What are the key properties of 4-amino-2-[(4-methylphenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
4-amino-2-[(4-methylphenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 302.43 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-methylphenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2746219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).