4-(4-tert-butylphenyl)-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile

C19H24N4S — CID 20997565

IUPAC4-(4-tert-butylphenyl)-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile
SMILESCSc1nc(NC(C)C)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H24N4S/c1-12(2)21-17-15(11-20)16(22-18(23-17)24-6)13-7-9-14(10-8-13)19(3,4)5/h7-10,12H,1-6H3,(H,21,22,23)
InChIKeyUFYCNDARFAVSDV-UHFFFAOYSA-N
MW340.50 g/mol
LogP4.85
Rot. Bonds4

About 4-(4-tert-butylphenyl)-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile

4-(4-tert-butylphenyl)-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile (PubChem CID 20997565) has the molecular formula C19H24N4S and a molecular weight of 340.50 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile
PubChem CID20997565
Molecular FormulaC19H24N4S
Molecular Weight340.50 g/mol
Exact Mass340.17
IUPAC Name4-(4-tert-butylphenyl)-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile
SMILESCSc1nc(NC(C)C)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H24N4S/c1-12(2)21-17-15(11-20)16(22-18(23-17)24-6)13-7-9-14(10-8-13)19(3,4)5/h7-10,12H,1-6H3,(H,21,22,23)
InChIKeyUFYCNDARFAVSDV-UHFFFAOYSA-N
XLogP4.85
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-tert-butylphenyl)-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile (CID 20997565) is 4-(4-tert-butylphenyl)-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile is CSc1nc(NC(C)C)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 4-(4-tert-butylphenyl)-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile?
The InChIKey is UFYCNDARFAVSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4S/c1-12(2)21-17-15(11-20)16(22-18(23-17)24-6)13-7-9-14(10-8-13)19(3,4)5/h7-10,12H,1-6H3,(H,21,22,23).
What are the key properties of 4-(4-tert-butylphenyl)-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile?
4-(4-tert-butylphenyl)-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile has a molecular weight of 340.50 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 20997565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).