2-methylsulfanyl-N-(4-propan-2-ylphenyl)pyrimidin-5-amine

C14H17N3S — CID 151172135

IUPAC2-methylsulfanyl-N-(4-propan-2-ylphenyl)pyrimidin-5-amine
SMILESCSc1ncc(Nc2ccc(C(C)C)cc2)cn1
InChIInChI=1S/C14H17N3S/c1-10(2)11-4-6-12(7-5-11)17-13-8-15-14(18-3)16-9-13/h4-10,17H,1-3H3
InChIKeyNCMUQCIBXLEQGP-UHFFFAOYSA-N
MW259.38 g/mol
LogP4.07
Rot. Bonds4

About 2-methylsulfanyl-N-(4-propan-2-ylphenyl)pyrimidin-5-amine

2-methylsulfanyl-N-(4-propan-2-ylphenyl)pyrimidin-5-amine (PubChem CID 151172135) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(4-propan-2-ylphenyl)pyrimidin-5-amine.

Molecular Properties

Compound Name2-methylsulfanyl-N-(4-propan-2-ylphenyl)pyrimidin-5-amine
PubChem CID151172135
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name2-methylsulfanyl-N-(4-propan-2-ylphenyl)pyrimidin-5-amine
SMILESCSc1ncc(Nc2ccc(C(C)C)cc2)cn1
InChIInChI=1S/C14H17N3S/c1-10(2)11-4-6-12(7-5-11)17-13-8-15-14(18-3)16-9-13/h4-10,17H,1-3H3
InChIKeyNCMUQCIBXLEQGP-UHFFFAOYSA-N
XLogP4.07
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(4-propan-2-ylphenyl)pyrimidin-5-amine?
The IUPAC name of 2-methylsulfanyl-N-(4-propan-2-ylphenyl)pyrimidin-5-amine (CID 151172135) is 2-methylsulfanyl-N-(4-propan-2-ylphenyl)pyrimidin-5-amine.
What is the SMILES notation for 2-methylsulfanyl-N-(4-propan-2-ylphenyl)pyrimidin-5-amine?
The canonical SMILES for 2-methylsulfanyl-N-(4-propan-2-ylphenyl)pyrimidin-5-amine is CSc1ncc(Nc2ccc(C(C)C)cc2)cn1.
What is the InChIKey of 2-methylsulfanyl-N-(4-propan-2-ylphenyl)pyrimidin-5-amine?
The InChIKey is NCMUQCIBXLEQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-10(2)11-4-6-12(7-5-11)17-13-8-15-14(18-3)16-9-13/h4-10,17H,1-3H3.
What are the key properties of 2-methylsulfanyl-N-(4-propan-2-ylphenyl)pyrimidin-5-amine?
2-methylsulfanyl-N-(4-propan-2-ylphenyl)pyrimidin-5-amine has a molecular weight of 259.38 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(4-propan-2-ylphenyl)pyrimidin-5-amine is sourced from PubChem (CID 151172135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).