2-cyano-N'-[1-[5-(2-methoxypyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-N-methylidenebutanimidamide

C27H25N7O2 — CID 123968262

IUPAC2-cyano-N'-[1-[5-(2-methoxypyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-N-methylidenebutanimidamide
SMILESC=N/C(=N\C(C)c1nc2cccc(-c3cnc(OC)nc3)c2c(=O)n1-c1ccccc1)C(C#N)CC
InChIInChI=1S/C27H25N7O2/c1-5-18(14-28)24(29-3)32-17(2)25-33-22-13-9-12-21(19-15-30-27(36-4)31-16-19)23(22)26(35)34(25)20-10-7-6-8-11-20/h6-13,15-18H,3,5H2,1-2,4H3/b32-24-
InChIKeyORHPDOOKRIBRSY-TZHWMEPESA-N
MW479.54 g/mol
LogP4.56
Rot. Bonds7

About 2-cyano-N'-[1-[5-(2-methoxypyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-N-methylidenebutanimidamide

2-cyano-N'-[1-[5-(2-methoxypyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-N-methylidenebutanimidamide (PubChem CID 123968262) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-cyano-N'-[1-[5-(2-methoxypyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-N-methylidenebutanimidamide.

Molecular Properties

Compound Name2-cyano-N'-[1-[5-(2-methoxypyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-N-methylidenebutanimidamide
PubChem CID123968262
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name2-cyano-N'-[1-[5-(2-methoxypyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-N-methylidenebutanimidamide
SMILESC=N/C(=N\C(C)c1nc2cccc(-c3cnc(OC)nc3)c2c(=O)n1-c1ccccc1)C(C#N)CC
InChIInChI=1S/C27H25N7O2/c1-5-18(14-28)24(29-3)32-17(2)25-33-22-13-9-12-21(19-15-30-27(36-4)31-16-19)23(22)26(35)34(25)20-10-7-6-8-11-20/h6-13,15-18H,3,5H2,1-2,4H3/b32-24-
InChIKeyORHPDOOKRIBRSY-TZHWMEPESA-N
XLogP4.56
TPSA118.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one
CID 144954610
2-[1-[[2-amino-5-(2-aminoethanethioyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one
CID 123876105
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
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 144543990
5-(2-methoxy-4-pyridinyl)-3-phenyl-2-(4-sulfanylpentan-2-yl)quinazolin-4-one
CID 144954600
2-amino-4-[1-[5-(5-methoxypyrimidin-2-yl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118494025
2-amino-4-[[(1S)-1-(4-oxo-3-phenyl-5-pyridazin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71269930
2-amino-4-[1-(4-oxo-3-phenyl-5-pyridazin-4-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 71269931
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-(3-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493644
3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one
CID 71232823

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N'-[1-[5-(2-methoxypyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-N-methylidenebutanimidamide?
The IUPAC name of 2-cyano-N'-[1-[5-(2-methoxypyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-N-methylidenebutanimidamide (CID 123968262) is 2-cyano-N'-[1-[5-(2-methoxypyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-N-methylidenebutanimidamide.
What is the SMILES notation for 2-cyano-N'-[1-[5-(2-methoxypyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-N-methylidenebutanimidamide?
The canonical SMILES for 2-cyano-N'-[1-[5-(2-methoxypyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-N-methylidenebutanimidamide is C=N/C(=N\C(C)c1nc2cccc(-c3cnc(OC)nc3)c2c(=O)n1-c1ccccc1)C(C#N)CC.
What is the InChIKey of 2-cyano-N'-[1-[5-(2-methoxypyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-N-methylidenebutanimidamide?
The InChIKey is ORHPDOOKRIBRSY-TZHWMEPESA-N. The full InChI is InChI=1S/C27H25N7O2/c1-5-18(14-28)24(29-3)32-17(2)25-33-22-13-9-12-21(19-15-30-27(36-4)31-16-19)23(22)26(35)34(25)20-10-7-6-8-11-20/h6-13,15-18H,3,5H2,1-2,4H3/b32-24-.
What are the key properties of 2-cyano-N'-[1-[5-(2-methoxypyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-N-methylidenebutanimidamide?
2-cyano-N'-[1-[5-(2-methoxypyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-N-methylidenebutanimidamide has a molecular weight of 479.54 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N'-[1-[5-(2-methoxypyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-N-methylidenebutanimidamide is sourced from PubChem (CID 123968262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).