2,4-diaminopyrimidine-5-carbonitrile;2-ethyl-5-(4-methoxypyrimidin-2-yl)-3-phenylquinazolin-4-one

C26H23N9O2 — CID 144954589

IUPAC2,4-diaminopyrimidine-5-carbonitrile;2-ethyl-5-(4-methoxypyrimidin-2-yl)-3-phenylquinazolin-4-one
SMILESCCc1nc2cccc(-c3nccc(OC)n3)c2c(=O)n1-c1ccccc1.N#Cc1cnc(N)nc1N
InChIInChI=1S/C21H18N4O2.C5H5N5/c1-3-17-23-16-11-7-10-15(20-22-13-12-18(24-20)27-2)19(16)21(26)25(17)14-8-5-4-6-9-14;6-1-3-2-9-5(8)10-4(3)7/h4-13H,3H2,1-2H3;2H,(H4,7,8,9,10)
InChIKeyCNCSTPRHGSAYQC-UHFFFAOYSA-N
MW493.53 g/mol
LogP2.93
Rot. Bonds4

About 2,4-diaminopyrimidine-5-carbonitrile;2-ethyl-5-(4-methoxypyrimidin-2-yl)-3-phenylquinazolin-4-one

2,4-diaminopyrimidine-5-carbonitrile;2-ethyl-5-(4-methoxypyrimidin-2-yl)-3-phenylquinazolin-4-one (PubChem CID 144954589) has the molecular formula C26H23N9O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 2,4-diaminopyrimidine-5-carbonitrile;2-ethyl-5-(4-methoxypyrimidin-2-yl)-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2,4-diaminopyrimidine-5-carbonitrile;2-ethyl-5-(4-methoxypyrimidin-2-yl)-3-phenylquinazolin-4-one
PubChem CID144954589
Molecular FormulaC26H23N9O2
Molecular Weight493.53 g/mol
Exact Mass493.20
IUPAC Name2,4-diaminopyrimidine-5-carbonitrile;2-ethyl-5-(4-methoxypyrimidin-2-yl)-3-phenylquinazolin-4-one
SMILESCCc1nc2cccc(-c3nccc(OC)n3)c2c(=O)n1-c1ccccc1.N#Cc1cnc(N)nc1N
InChIInChI=1S/C21H18N4O2.C5H5N5/c1-3-17-23-16-11-7-10-15(20-22-13-12-18(24-20)27-2)19(16)21(26)25(17)14-8-5-4-6-9-14;6-1-3-2-9-5(8)10-4(3)7/h4-13H,3H2,1-2H3;2H,(H4,7,8,9,10)
InChIKeyCNCSTPRHGSAYQC-UHFFFAOYSA-N
XLogP2.93
TPSA171.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2,4-diaminopyrimidine-5-carbonitrile;2-ethyl-5-(4-methylphenyl)-3-phenylquinazolin-4-one
CID 144954835
2-amino-4-[[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]methylamino]pyrimidine-5-carbonitrile
CID 118493729
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(5-methoxypyrimidin-2-yl)-2-phenylisoquinolin-1-one
CID 144543603
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 144543990
2-ethyl-4-oxo-3-phenylquinazoline-5-carbonitrile
CID 123768528
2-amino-4-[1-[5-(6-methoxy-2-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78051475
2-amino-4-[1-[5-(5-methoxypyrimidin-2-yl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118494025
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543869
4-amino-6-methylpyridine-3-carbonitrile;5-chloro-2-ethyl-3-phenylquinazolin-4-one
CID 144954490
2-amino-4-[[(1S)-1-[5-(2-ethylpyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71274094
2-amino-4-[[(1S)-1-[5-(4-methoxyphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118493653
2-amino-4-[1-(4-oxo-3-phenyl-5-pyridazin-4-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 71269931

Frequently Asked Questions

What is the IUPAC name of 2,4-diaminopyrimidine-5-carbonitrile;2-ethyl-5-(4-methoxypyrimidin-2-yl)-3-phenylquinazolin-4-one?
The IUPAC name of 2,4-diaminopyrimidine-5-carbonitrile;2-ethyl-5-(4-methoxypyrimidin-2-yl)-3-phenylquinazolin-4-one (CID 144954589) is 2,4-diaminopyrimidine-5-carbonitrile;2-ethyl-5-(4-methoxypyrimidin-2-yl)-3-phenylquinazolin-4-one.
What is the SMILES notation for 2,4-diaminopyrimidine-5-carbonitrile;2-ethyl-5-(4-methoxypyrimidin-2-yl)-3-phenylquinazolin-4-one?
The canonical SMILES for 2,4-diaminopyrimidine-5-carbonitrile;2-ethyl-5-(4-methoxypyrimidin-2-yl)-3-phenylquinazolin-4-one is CCc1nc2cccc(-c3nccc(OC)n3)c2c(=O)n1-c1ccccc1.N#Cc1cnc(N)nc1N.
What is the InChIKey of 2,4-diaminopyrimidine-5-carbonitrile;2-ethyl-5-(4-methoxypyrimidin-2-yl)-3-phenylquinazolin-4-one?
The InChIKey is CNCSTPRHGSAYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2.C5H5N5/c1-3-17-23-16-11-7-10-15(20-22-13-12-18(24-20)27-2)19(16)21(26)25(17)14-8-5-4-6-9-14;6-1-3-2-9-5(8)10-4(3)7/h4-13H,3H2,1-2H3;2H,(H4,7,8,9,10).
What are the key properties of 2,4-diaminopyrimidine-5-carbonitrile;2-ethyl-5-(4-methoxypyrimidin-2-yl)-3-phenylquinazolin-4-one?
2,4-diaminopyrimidine-5-carbonitrile;2-ethyl-5-(4-methoxypyrimidin-2-yl)-3-phenylquinazolin-4-one has a molecular weight of 493.53 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diaminopyrimidine-5-carbonitrile;2-ethyl-5-(4-methoxypyrimidin-2-yl)-3-phenylquinazolin-4-one is sourced from PubChem (CID 144954589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).