4-amino-6-cyclopropyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-5-carbonitrile

C16H16N4S — CID 100776233

IUPAC4-amino-6-cyclopropyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-5-carbonitrile
SMILESCc1ccccc1CSc1nc(N)c(C#N)c(C2CC2)n1
InChIInChI=1S/C16H16N4S/c1-10-4-2-3-5-12(10)9-21-16-19-14(11-6-7-11)13(8-17)15(18)20-16/h2-5,11H,6-7,9H2,1H3,(H2,18,19,20)
InChIKeyFREHOOQHGUSLSG-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.41
Rot. Bonds4

About 4-amino-6-cyclopropyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-5-carbonitrile

4-amino-6-cyclopropyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-5-carbonitrile (PubChem CID 100776233) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-amino-6-cyclopropyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-cyclopropyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-5-carbonitrile
PubChem CID100776233
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name4-amino-6-cyclopropyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-5-carbonitrile
SMILESCc1ccccc1CSc1nc(N)c(C#N)c(C2CC2)n1
InChIInChI=1S/C16H16N4S/c1-10-4-2-3-5-12(10)9-21-16-19-14(11-6-7-11)13(8-17)15(18)20-16/h2-5,11H,6-7,9H2,1H3,(H2,18,19,20)
InChIKeyFREHOOQHGUSLSG-UHFFFAOYSA-N
XLogP3.41
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-cyclopropyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-cyclopropyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-5-carbonitrile (CID 100776233) is 4-amino-6-cyclopropyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-cyclopropyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-cyclopropyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-5-carbonitrile is Cc1ccccc1CSc1nc(N)c(C#N)c(C2CC2)n1.
What is the InChIKey of 4-amino-6-cyclopropyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-5-carbonitrile?
The InChIKey is FREHOOQHGUSLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-10-4-2-3-5-12(10)9-21-16-19-14(11-6-7-11)13(8-17)15(18)20-16/h2-5,11H,6-7,9H2,1H3,(H2,18,19,20).
What are the key properties of 4-amino-6-cyclopropyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-5-carbonitrile?
4-amino-6-cyclopropyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-5-carbonitrile has a molecular weight of 296.40 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-cyclopropyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 100776233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).