2-amino-4-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile

C24H16F7N7O — CID 90254073

IUPAC2-amino-4-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(NC(C)c2nc3cccc(F)c3c(=O)n2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C24H16F7N7O/c1-10-15(9-32)19(37-22(33)35-10)34-11(2)20-36-17-5-3-4-16(25)18(17)21(39)38(20)14-7-12(23(26,27)28)6-13(8-14)24(29,30)31/h3-8,11H,1-2H3,(H3,33,34,35,37)
InChIKeyOKPMUJKXMBFGEM-UHFFFAOYSA-N
MW551.43 g/mol
LogP5.29
Rot. Bonds4

About 2-amino-4-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile

2-amino-4-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile (PubChem CID 90254073) has the molecular formula C24H16F7N7O and a molecular weight of 551.43 g/mol. Its IUPAC name is 2-amino-4-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile
PubChem CID90254073
Molecular FormulaC24H16F7N7O
Molecular Weight551.43 g/mol
Exact Mass551.13
IUPAC Name2-amino-4-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(NC(C)c2nc3cccc(F)c3c(=O)n2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C24H16F7N7O/c1-10-15(9-32)19(37-22(33)35-10)34-11(2)20-36-17-5-3-4-16(25)18(17)21(39)38(20)14-7-12(23(26,27)28)6-13(8-14)24(29,30)31/h3-8,11H,1-2H3,(H3,33,34,35,37)
InChIKeyOKPMUJKXMBFGEM-UHFFFAOYSA-N
XLogP5.29
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.43
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile (CID 90254073) is 2-amino-4-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile is Cc1nc(N)nc(NC(C)c2nc3cccc(F)c3c(=O)n2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of 2-amino-4-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile?
The InChIKey is OKPMUJKXMBFGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F7N7O/c1-10-15(9-32)19(37-22(33)35-10)34-11(2)20-36-17-5-3-4-16(25)18(17)21(39)38(20)14-7-12(23(26,27)28)6-13(8-14)24(29,30)31/h3-8,11H,1-2H3,(H3,33,34,35,37).
What are the key properties of 2-amino-4-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile?
2-amino-4-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile has a molecular weight of 551.43 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 90254073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).