1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one

C18H18F6N2O2 — CID 1302140

IUPAC1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one
SMILESCC1=NC(C(F)(F)F)(C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1Cc1ccco1
InChIInChI=1S/C18H18F6N2O2/c1-10-25-16(17(19,20)21,18(22,23)24)14-12(7-15(2,3)8-13(14)27)26(10)9-11-5-4-6-28-11/h4-6H,7-9H2,1-3H3
InChIKeyJNRSXWSLYTWLKS-UHFFFAOYSA-N
MW408.34 g/mol
LogP5.02
Rot. Bonds2

About 1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one

1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one (PubChem CID 1302140) has the molecular formula C18H18F6N2O2 and a molecular weight of 408.34 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one
PubChem CID1302140
Molecular FormulaC18H18F6N2O2
Molecular Weight408.34 g/mol
Exact Mass408.13
IUPAC Name1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one
SMILESCC1=NC(C(F)(F)F)(C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1Cc1ccco1
InChIInChI=1S/C18H18F6N2O2/c1-10-25-16(17(19,20)21,18(22,23)24)14-12(7-15(2,3)8-13(14)27)26(10)9-11-5-4-6-28-11/h4-6H,7-9H2,1-3H3
InChIKeyJNRSXWSLYTWLKS-UHFFFAOYSA-N
XLogP5.02
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.34
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one?
The IUPAC name of 1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one (CID 1302140) is 1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one.
What is the SMILES notation for 1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one?
The canonical SMILES for 1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one is CC1=NC(C(F)(F)F)(C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1Cc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one?
The InChIKey is JNRSXWSLYTWLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N2O2/c1-10-25-16(17(19,20)21,18(22,23)24)14-12(7-15(2,3)8-13(14)27)26(10)9-11-5-4-6-28-11/h4-6H,7-9H2,1-3H3.
What are the key properties of 1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one?
1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one has a molecular weight of 408.34 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one is sourced from PubChem (CID 1302140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).