5-methylsulfanyl-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine

C27H27N3S — CID 139208029

IUPAC5-methylsulfanyl-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine
SMILESCSc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H27N3S/c1-19(2)23-11-7-8-12-24(23)26-29-18-25(31-3)27(30-26)28-17-20-13-15-22(16-14-20)21-9-5-4-6-10-21/h4-16,18-19H,17H2,1-3H3,(H,28,29,30)
InChIKeyVSEXWFQETXEBSQ-UHFFFAOYSA-N
MW425.60 g/mol
LogP7.27
Rot. Bonds7

About 5-methylsulfanyl-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine

5-methylsulfanyl-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine (PubChem CID 139208029) has the molecular formula C27H27N3S and a molecular weight of 425.60 g/mol. Its IUPAC name is 5-methylsulfanyl-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-methylsulfanyl-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine
PubChem CID139208029
Molecular FormulaC27H27N3S
Molecular Weight425.60 g/mol
Exact Mass425.19
IUPAC Name5-methylsulfanyl-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine
SMILESCSc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H27N3S/c1-19(2)23-11-7-8-12-24(23)26-29-18-25(31-3)27(30-26)28-17-20-13-15-22(16-14-20)21-9-5-4-6-10-21/h4-16,18-19H,17H2,1-3H3,(H,28,29,30)
InChIKeyVSEXWFQETXEBSQ-UHFFFAOYSA-N
XLogP7.27
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine?
The IUPAC name of 5-methylsulfanyl-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine (CID 139208029) is 5-methylsulfanyl-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 5-methylsulfanyl-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine?
The canonical SMILES for 5-methylsulfanyl-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine is CSc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-methylsulfanyl-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine?
The InChIKey is VSEXWFQETXEBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3S/c1-19(2)23-11-7-8-12-24(23)26-29-18-25(31-3)27(30-26)28-17-20-13-15-22(16-14-20)21-9-5-4-6-10-21/h4-16,18-19H,17H2,1-3H3,(H,28,29,30).
What are the key properties of 5-methylsulfanyl-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine?
5-methylsulfanyl-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine has a molecular weight of 425.60 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 139208029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).