2,4-diamino-6-[[5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile

C22H16ClF3N8O — CID 90238786

IUPAC2,4-diamino-6-[[5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile
SMILESCCN(c1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16ClF3N8O/c1-2-33(18-13(10-27)17(28)31-20(29)32-18)21-30-15-8-4-7-14(23)16(15)19(35)34(21)12-6-3-5-11(9-12)22(24,25)26/h3-9H,2H2,1H3,(H4,28,29,31,32)
InChIKeySFAGMULNPDZTSU-UHFFFAOYSA-N
MW500.87 g/mol
LogP4.04
Rot. Bonds4

About 2,4-diamino-6-[[5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile (PubChem CID 90238786) has the molecular formula C22H16ClF3N8O and a molecular weight of 500.87 g/mol. Its IUPAC name is 2,4-diamino-6-[[5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile
PubChem CID90238786
Molecular FormulaC22H16ClF3N8O
Molecular Weight500.87 g/mol
Exact Mass500.11
IUPAC Name2,4-diamino-6-[[5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile
SMILESCCN(c1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16ClF3N8O/c1-2-33(18-13(10-27)17(28)31-20(29)32-18)21-30-15-8-4-7-14(23)16(15)19(35)34(21)12-6-3-5-11(9-12)22(24,25)26/h3-9H,2H2,1H3,(H4,28,29,31,32)
InChIKeySFAGMULNPDZTSU-UHFFFAOYSA-N
XLogP4.04
TPSA139.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.87
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2,4-diamino-6-[(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-ethylamino]pyrimidine-5-carbonitrile
CID 90236765
2,4-diamino-6-[[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile
CID 90237148
2,4-diamino-6-[[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile
CID 90237260
2,4-diamino-6-[[3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile
CID 90237299
2,4-diamino-6-[[1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methylbutyl]amino]pyrimidine-5-carbonitrile
CID 90236010
2,4-diamino-6-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90238006
2,4-diamino-6-[[1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]amino]pyrimidine-5-carbonitrile
CID 90235213
2,4-diamino-6-[[(1R)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methoxyethyl]amino]pyrimidine-5-carbonitrile
CID 90235118
3-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-3-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 118677550
2-amino-4-(3-chlorophenyl)-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarbonitrile
CID 162537920
2,4-diamino-6-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235683

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile (CID 90238786) is 2,4-diamino-6-[[5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile is CCN(c1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2,4-diamino-6-[[5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is SFAGMULNPDZTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N8O/c1-2-33(18-13(10-27)17(28)31-20(29)32-18)21-30-15-8-4-7-14(23)16(15)19(35)34(21)12-6-3-5-11(9-12)22(24,25)26/h3-9H,2H2,1H3,(H4,28,29,31,32).
What are the key properties of 2,4-diamino-6-[[5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 500.87 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90238786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).