4,6,8-trimethyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine

C20H16F3N5S — CID 17035782

IUPAC4,6,8-trimethyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine
SMILESCc1cc(C)c2nc(Nc3nc(-c4cccs4)cc(C(F)(F)F)n3)nc(C)c2c1
InChIInChI=1S/C20H16F3N5S/c1-10-7-11(2)17-13(8-10)12(3)24-18(27-17)28-19-25-14(15-5-4-6-29-15)9-16(26-19)20(21,22)23/h4-9H,1-3H3,(H,24,25,26,27,28)
InChIKeyGZRHZDHMWBRFKK-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.84
Rot. Bonds3

About 4,6,8-trimethyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine

4,6,8-trimethyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine (PubChem CID 17035782) has the molecular formula C20H16F3N5S and a molecular weight of 415.44 g/mol. Its IUPAC name is 4,6,8-trimethyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine.

Molecular Properties

Compound Name4,6,8-trimethyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine
PubChem CID17035782
Molecular FormulaC20H16F3N5S
Molecular Weight415.44 g/mol
Exact Mass415.11
IUPAC Name4,6,8-trimethyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine
SMILESCc1cc(C)c2nc(Nc3nc(-c4cccs4)cc(C(F)(F)F)n3)nc(C)c2c1
InChIInChI=1S/C20H16F3N5S/c1-10-7-11(2)17-13(8-10)12(3)24-18(27-17)28-19-25-14(15-5-4-6-29-15)9-16(26-19)20(21,22)23/h4-9H,1-3H3,(H,24,25,26,27,28)
InChIKeyGZRHZDHMWBRFKK-UHFFFAOYSA-N
XLogP5.84
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6,8-trimethyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine?
The IUPAC name of 4,6,8-trimethyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine (CID 17035782) is 4,6,8-trimethyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine.
What is the SMILES notation for 4,6,8-trimethyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine?
The canonical SMILES for 4,6,8-trimethyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine is Cc1cc(C)c2nc(Nc3nc(-c4cccs4)cc(C(F)(F)F)n3)nc(C)c2c1.
What is the InChIKey of 4,6,8-trimethyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine?
The InChIKey is GZRHZDHMWBRFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5S/c1-10-7-11(2)17-13(8-10)12(3)24-18(27-17)28-19-25-14(15-5-4-6-29-15)9-16(26-19)20(21,22)23/h4-9H,1-3H3,(H,24,25,26,27,28).
What are the key properties of 4,6,8-trimethyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine?
4,6,8-trimethyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine has a molecular weight of 415.44 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,8-trimethyl-N-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]quinazolin-2-amine is sourced from PubChem (CID 17035782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).