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

C21H15Cl2FN8O — CID 90237148

IUPAC2,4-diamino-6-[[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile
SMILESCCN(c1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C21H15Cl2FN8O/c1-2-31(18-13(9-25)17(26)29-20(27)30-18)21-28-15-5-3-4-14(23)16(15)19(33)32(21)12-7-10(22)6-11(24)8-12/h3-8H,2H2,1H3,(H4,26,27,29,30)
InChIKeyVDVOLJNKDLNBHO-UHFFFAOYSA-N
MW485.31 g/mol
LogP3.82
Rot. Bonds4

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

2,4-diamino-6-[[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile (PubChem CID 90237148) has the molecular formula C21H15Cl2FN8O and a molecular weight of 485.31 g/mol. Its IUPAC name is 2,4-diamino-6-[[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile
PubChem CID90237148
Molecular FormulaC21H15Cl2FN8O
Molecular Weight485.31 g/mol
Exact Mass484.07
IUPAC Name2,4-diamino-6-[[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile
SMILESCCN(c1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C21H15Cl2FN8O/c1-2-31(18-13(9-25)17(26)29-20(27)30-18)21-28-15-5-3-4-14(23)16(15)19(33)32(21)12-7-10(22)6-11(24)8-12/h3-8H,2H2,1H3,(H4,26,27,29,30)
InChIKeyVDVOLJNKDLNBHO-UHFFFAOYSA-N
XLogP3.82
TPSA139.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.31
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile (CID 90237148) is 2,4-diamino-6-[[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile is CCN(c1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(Cl)c1.
What is the InChIKey of 2,4-diamino-6-[[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is VDVOLJNKDLNBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FN8O/c1-2-31(18-13(9-25)17(26)29-20(27)30-18)21-28-15-5-3-4-14(23)16(15)19(33)32(21)12-7-10(22)6-11(24)8-12/h3-8H,2H2,1H3,(H4,26,27,29,30).
What are the key properties of 2,4-diamino-6-[[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 485.31 g/mol, XLogP of 3.82, 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-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90237148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).