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

C13H12N4S — CID 66065637

IUPAC4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile
SMILESCc1ccc(SCc2ncc(C#N)c(N)n2)cc1
InChIInChI=1S/C13H12N4S/c1-9-2-4-11(5-3-9)18-8-12-16-7-10(6-14)13(15)17-12/h2-5,7H,8H2,1H3,(H2,15,16,17)
InChIKeyCWUOJUUVOTZNCU-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.53
Rot. Bonds3

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

4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile (PubChem CID 66065637) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile
PubChem CID66065637
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile
SMILESCc1ccc(SCc2ncc(C#N)c(N)n2)cc1
InChIInChI=1S/C13H12N4S/c1-9-2-4-11(5-3-9)18-8-12-16-7-10(6-14)13(15)17-12/h2-5,7H,8H2,1H3,(H2,15,16,17)
InChIKeyCWUOJUUVOTZNCU-UHFFFAOYSA-N
XLogP2.53
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile (CID 66065637) is 4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile is Cc1ccc(SCc2ncc(C#N)c(N)n2)cc1.
What is the InChIKey of 4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile?
The InChIKey is CWUOJUUVOTZNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-9-2-4-11(5-3-9)18-8-12-16-7-10(6-14)13(15)17-12/h2-5,7H,8H2,1H3,(H2,15,16,17).
What are the key properties of 4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile?
4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile has a molecular weight of 256.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 66065637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).