4-(difluoromethyl)-6-(4-methylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine

C17H15F2N3S — CID 2986321

IUPAC4-(difluoromethyl)-6-(4-methylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
SMILESCc1ccc(-c2cc(C(F)F)nc(NCc3cccs3)n2)cc1
InChIInChI=1S/C17H15F2N3S/c1-11-4-6-12(7-5-11)14-9-15(16(18)19)22-17(21-14)20-10-13-3-2-8-23-13/h2-9,16H,10H2,1H3,(H,20,21,22)
InChIKeyPLDPDRBKAQWGSO-UHFFFAOYSA-N
MW331.39 g/mol
LogP5.06
Rot. Bonds5

About 4-(difluoromethyl)-6-(4-methylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine

4-(difluoromethyl)-6-(4-methylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine (PubChem CID 2986321) has the molecular formula C17H15F2N3S and a molecular weight of 331.39 g/mol. Its IUPAC name is 4-(difluoromethyl)-6-(4-methylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(difluoromethyl)-6-(4-methylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
PubChem CID2986321
Molecular FormulaC17H15F2N3S
Molecular Weight331.39 g/mol
Exact Mass331.10
IUPAC Name4-(difluoromethyl)-6-(4-methylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
SMILESCc1ccc(-c2cc(C(F)F)nc(NCc3cccs3)n2)cc1
InChIInChI=1S/C17H15F2N3S/c1-11-4-6-12(7-5-11)14-9-15(16(18)19)22-17(21-14)20-10-13-3-2-8-23-13/h2-9,16H,10H2,1H3,(H,20,21,22)
InChIKeyPLDPDRBKAQWGSO-UHFFFAOYSA-N
XLogP5.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.39
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-6-(4-methylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 4-(difluoromethyl)-6-(4-methylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine (CID 2986321) is 4-(difluoromethyl)-6-(4-methylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(difluoromethyl)-6-(4-methylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(difluoromethyl)-6-(4-methylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine is Cc1ccc(-c2cc(C(F)F)nc(NCc3cccs3)n2)cc1.
What is the InChIKey of 4-(difluoromethyl)-6-(4-methylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine?
The InChIKey is PLDPDRBKAQWGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3S/c1-11-4-6-12(7-5-11)14-9-15(16(18)19)22-17(21-14)20-10-13-3-2-8-23-13/h2-9,16H,10H2,1H3,(H,20,21,22).
What are the key properties of 4-(difluoromethyl)-6-(4-methylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine?
4-(difluoromethyl)-6-(4-methylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine has a molecular weight of 331.39 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-6-(4-methylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 2986321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).