2-amino-4-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]pyrimidine-5-carbonitrile

C22H14Cl2F2N6O — CID 150598417

IUPAC2-amino-4-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]pyrimidine-5-carbonitrile
SMILESCC(c1nc(N)ncc1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc(Cl)cc(C(F)F)c1
InChIInChI=1S/C22H14Cl2F2N6O/c1-10(18-12(8-27)9-29-22(28)31-18)20-30-16-4-2-3-15(24)17(16)21(33)32(20)14-6-11(19(25)26)5-13(23)7-14/h2-7,9-10,19H,1H3,(H2,28,29,31)
InChIKeyIRIVWUFSELOVGD-UHFFFAOYSA-N
MW487.30 g/mol
LogP5.03
Rot. Bonds4

About 2-amino-4-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]pyrimidine-5-carbonitrile

2-amino-4-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]pyrimidine-5-carbonitrile (PubChem CID 150598417) has the molecular formula C22H14Cl2F2N6O and a molecular weight of 487.30 g/mol. Its IUPAC name is 2-amino-4-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]pyrimidine-5-carbonitrile
PubChem CID150598417
Molecular FormulaC22H14Cl2F2N6O
Molecular Weight487.30 g/mol
Exact Mass486.06
IUPAC Name2-amino-4-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]pyrimidine-5-carbonitrile
SMILESCC(c1nc(N)ncc1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc(Cl)cc(C(F)F)c1
InChIInChI=1S/C22H14Cl2F2N6O/c1-10(18-12(8-27)9-29-22(28)31-18)20-30-16-4-2-3-15(24)17(16)21(33)32(20)14-6-11(19(25)26)5-13(23)7-14/h2-7,9-10,19H,1H3,(H2,28,29,31)
InChIKeyIRIVWUFSELOVGD-UHFFFAOYSA-N
XLogP5.03
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.30
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118494006
2,4-diamino-6-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one
CID 90234520
2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-quinolin-7-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118493848
2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235272
tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235379
2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 90235408
2-amino-4-[1-[5-(4-chlorophenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493967
2,4-diamino-6-[2-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90237113
4-amino-6-methylpyridine-3-carbonitrile;5-chloro-2-ethyl-3-phenylquinazolin-4-one
CID 144954490
2-amino-4-[[2-(5-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylpentan-3-yl]amino]pyrimidine-5-carbonitrile
CID 123742110
2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047137

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]pyrimidine-5-carbonitrile (CID 150598417) is 2-amino-4-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]pyrimidine-5-carbonitrile is CC(c1nc(N)ncc1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc(Cl)cc(C(F)F)c1.
What is the InChIKey of 2-amino-4-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]pyrimidine-5-carbonitrile?
The InChIKey is IRIVWUFSELOVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F2N6O/c1-10(18-12(8-27)9-29-22(28)31-18)20-30-16-4-2-3-15(24)17(16)21(33)32(20)14-6-11(19(25)26)5-13(23)7-14/h2-7,9-10,19H,1H3,(H2,28,29,31).
What are the key properties of 2-amino-4-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]pyrimidine-5-carbonitrile?
2-amino-4-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]pyrimidine-5-carbonitrile has a molecular weight of 487.30 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 150598417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).