4-methyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine

C18H12F3N5S — CID 17035779

IUPAC4-methyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine
SMILESCc1nc(Nc2nc(-c3cccs3)cc(C(F)(F)F)n2)nc2ccccc12
InChIInChI=1S/C18H12F3N5S/c1-10-11-5-2-3-6-12(11)23-16(22-10)26-17-24-13(14-7-4-8-27-14)9-15(25-17)18(19,20)21/h2-9H,1H3,(H,22,23,24,25,26)
InChIKeyLNPCHKNCUVOUOZ-UHFFFAOYSA-N
MW387.39 g/mol
LogP5.22
Rot. Bonds3

About 4-methyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine

4-methyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine (PubChem CID 17035779) has the molecular formula C18H12F3N5S and a molecular weight of 387.39 g/mol. Its IUPAC name is 4-methyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine.

Molecular Properties

Compound Name4-methyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine
PubChem CID17035779
Molecular FormulaC18H12F3N5S
Molecular Weight387.39 g/mol
Exact Mass387.08
IUPAC Name4-methyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine
SMILESCc1nc(Nc2nc(-c3cccs3)cc(C(F)(F)F)n2)nc2ccccc12
InChIInChI=1S/C18H12F3N5S/c1-10-11-5-2-3-6-12(11)23-16(22-10)26-17-24-13(14-7-4-8-27-14)9-15(25-17)18(19,20)21/h2-9H,1H3,(H,22,23,24,25,26)
InChIKeyLNPCHKNCUVOUOZ-UHFFFAOYSA-N
XLogP5.22
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.39
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine?
The IUPAC name of 4-methyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine (CID 17035779) is 4-methyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine.
What is the SMILES notation for 4-methyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine?
The canonical SMILES for 4-methyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine is Cc1nc(Nc2nc(-c3cccs3)cc(C(F)(F)F)n2)nc2ccccc12.
What is the InChIKey of 4-methyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine?
The InChIKey is LNPCHKNCUVOUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5S/c1-10-11-5-2-3-6-12(11)23-16(22-10)26-17-24-13(14-7-4-8-27-14)9-15(25-17)18(19,20)21/h2-9H,1H3,(H,22,23,24,25,26).
What are the key properties of 4-methyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine?
4-methyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine has a molecular weight of 387.39 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine is sourced from PubChem (CID 17035779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).