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

C21H17ClN8O — CID 90236765

IUPAC2,4-diamino-6-[(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-ethylamino]pyrimidine-5-carbonitrile
SMILESCCN(c1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H17ClN8O/c1-2-29(18-13(11-23)17(24)27-20(25)28-18)21-26-15-10-6-9-14(22)16(15)19(31)30(21)12-7-4-3-5-8-12/h3-10H,2H2,1H3,(H4,24,25,27,28)
InChIKeyHEYGFXPUATYHLL-UHFFFAOYSA-N
MW432.88 g/mol
LogP3.02
Rot. Bonds4

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

2,4-diamino-6-[(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-ethylamino]pyrimidine-5-carbonitrile (PubChem CID 90236765) has the molecular formula C21H17ClN8O and a molecular weight of 432.88 g/mol. Its IUPAC name is 2,4-diamino-6-[(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-ethylamino]pyrimidine-5-carbonitrile
PubChem CID90236765
Molecular FormulaC21H17ClN8O
Molecular Weight432.88 g/mol
Exact Mass432.12
IUPAC Name2,4-diamino-6-[(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-ethylamino]pyrimidine-5-carbonitrile
SMILESCCN(c1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H17ClN8O/c1-2-29(18-13(11-23)17(24)27-20(25)28-18)21-26-15-10-6-9-14(22)16(15)19(31)30(21)12-7-4-3-5-8-12/h3-10H,2H2,1H3,(H4,24,25,27,28)
InChIKeyHEYGFXPUATYHLL-UHFFFAOYSA-N
XLogP3.02
TPSA139.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 53.02
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-4-oxo-3-phenylquinazolin-2-yl)-ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-ethylamino]pyrimidine-5-carbonitrile (CID 90236765) is 2,4-diamino-6-[(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-ethylamino]pyrimidine-5-carbonitrile is CCN(c1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2,4-diamino-6-[(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is HEYGFXPUATYHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN8O/c1-2-29(18-13(11-23)17(24)27-20(25)28-18)21-26-15-10-6-9-14(22)16(15)19(31)30(21)12-7-4-3-5-8-12/h3-10H,2H2,1H3,(H4,24,25,27,28).
What are the key properties of 2,4-diamino-6-[(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-ethylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 432.88 g/mol, XLogP of 3.02, 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-phenylquinazolin-2-yl)-ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90236765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).