2,4-diamino-6-[2-(6-fluoro-8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile

C21H16FIN8O — CID 90237483

IUPAC2,4-diamino-6-[2-(6-fluoro-8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1NCCc1nc2c(I)cc(F)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H16FIN8O/c22-11-8-13-17(15(23)9-11)28-16(31(20(13)32)12-4-2-1-3-5-12)6-7-27-19-14(10-24)18(25)29-21(26)30-19/h1-5,8-9H,6-7H2,(H5,25,26,27,29,30)
InChIKeyUJHBIHCKZGLAMA-UHFFFAOYSA-N
MW542.32 g/mol
LogP2.61
Rot. Bonds5

About 2,4-diamino-6-[2-(6-fluoro-8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[2-(6-fluoro-8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 90237483) has the molecular formula C21H16FIN8O and a molecular weight of 542.32 g/mol. Its IUPAC name is 2,4-diamino-6-[2-(6-fluoro-8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[2-(6-fluoro-8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
PubChem CID90237483
Molecular FormulaC21H16FIN8O
Molecular Weight542.32 g/mol
Exact Mass542.05
IUPAC Name2,4-diamino-6-[2-(6-fluoro-8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1NCCc1nc2c(I)cc(F)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H16FIN8O/c22-11-8-13-17(15(23)9-11)28-16(31(20(13)32)12-4-2-1-3-5-12)6-7-27-19-14(10-24)18(25)29-21(26)30-19/h1-5,8-9H,6-7H2,(H5,25,26,27,29,30)
InChIKeyUJHBIHCKZGLAMA-UHFFFAOYSA-N
XLogP2.61
TPSA148.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.32
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,4-diamino-6-[2-(8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 90236988
2,4-diamino-6-[2-[3-(3-cyanophenyl)-5,8-difluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90236900
2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile
CID 90237046
2,4-diamino-6-[2-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90237113
2,4-diamino-6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90236875
2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90238006
4-amino-6-[2-(6-fluoro-1-phenylbenzimidazol-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 67464456
8-chloro-2-ethyl-3-phenylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile
CID 144852752
2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90237627
2,4-diamino-6-[2-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90237296
2-[2-[[6-amino-5-[2-(3-fluoro-5-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5,8-difluoro-3-phenylquinazolin-4-one
CID 90236957
2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one
CID 90236379

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[2-(6-fluoro-8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[2-(6-fluoro-8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile (CID 90237483) is 2,4-diamino-6-[2-(6-fluoro-8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[2-(6-fluoro-8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[2-(6-fluoro-8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1NCCc1nc2c(I)cc(F)cc2c(=O)n1-c1ccccc1.
What is the InChIKey of 2,4-diamino-6-[2-(6-fluoro-8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is UJHBIHCKZGLAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FIN8O/c22-11-8-13-17(15(23)9-11)28-16(31(20(13)32)12-4-2-1-3-5-12)6-7-27-19-14(10-24)18(25)29-21(26)30-19/h1-5,8-9H,6-7H2,(H5,25,26,27,29,30).
What are the key properties of 2,4-diamino-6-[2-(6-fluoro-8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[2-(6-fluoro-8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 542.32 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[2-(6-fluoro-8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90237483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).