2,4-diamino-6-[2-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C23H20ClFN8O — CID 90237296

IUPAC2,4-diamino-6-[2-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCc1c(F)ccc(-n2c(CCNc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1C
InChIInChI=1S/C23H20ClFN8O/c1-11-12(2)17(7-6-15(11)25)33-18(30-16-5-3-4-14(24)19(16)22(33)34)8-9-29-21-13(10-26)20(27)31-23(28)32-21/h3-7H,8-9H2,1-2H3,(H5,27,28,29,31,32)
InChIKeyZAZTXTRLRQZKEO-UHFFFAOYSA-N
MW478.92 g/mol
LogP3.28
Rot. Bonds5

About 2,4-diamino-6-[2-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[2-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 90237296) has the molecular formula C23H20ClFN8O and a molecular weight of 478.92 g/mol. Its IUPAC name is 2,4-diamino-6-[2-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[2-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID90237296
Molecular FormulaC23H20ClFN8O
Molecular Weight478.92 g/mol
Exact Mass478.14
IUPAC Name2,4-diamino-6-[2-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCc1c(F)ccc(-n2c(CCNc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1C
InChIInChI=1S/C23H20ClFN8O/c1-11-12(2)17(7-6-15(11)25)33-18(30-16-5-3-4-14(24)19(16)22(33)34)8-9-29-21-13(10-26)20(27)31-23(28)32-21/h3-7H,8-9H2,1-2H3,(H5,27,28,29,31,32)
InChIKeyZAZTXTRLRQZKEO-UHFFFAOYSA-N
XLogP3.28
TPSA148.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.92
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[2-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[2-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 90237296) is 2,4-diamino-6-[2-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[2-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[2-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is Cc1c(F)ccc(-n2c(CCNc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1C.
What is the InChIKey of 2,4-diamino-6-[2-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is ZAZTXTRLRQZKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN8O/c1-11-12(2)17(7-6-15(11)25)33-18(30-16-5-3-4-14(24)19(16)22(33)34)8-9-29-21-13(10-26)20(27)31-23(28)32-21/h3-7H,8-9H2,1-2H3,(H5,27,28,29,31,32).
What are the key properties of 2,4-diamino-6-[2-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[2-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 478.92 g/mol, XLogP of 3.28, 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-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90237296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).