2-[1-[[2-amino-6-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one

C31H31N7O — CID 123946838

IUPAC2-[1-[[2-amino-6-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
SMILESCCC(Nc1nc(N)nc(C)c1C=Cc1cccc(C)n1)c1nc2cccc(C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H31N7O/c1-5-25(35-28-24(21(4)34-31(32)37-28)18-17-22-13-10-12-20(3)33-22)29-36-26-16-9-11-19(2)27(26)30(39)38(29)23-14-7-6-8-15-23/h6-18,25H,5H2,1-4H3,(H3,32,34,35,37)
InChIKeyHDHYZNQSJHHAGC-UHFFFAOYSA-N
MW517.64 g/mol
LogP5.81
Rot. Bonds7

About 2-[1-[[2-amino-6-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one

2-[1-[[2-amino-6-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one (PubChem CID 123946838) has the molecular formula C31H31N7O and a molecular weight of 517.64 g/mol. Its IUPAC name is 2-[1-[[2-amino-6-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[[2-amino-6-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
PubChem CID123946838
Molecular FormulaC31H31N7O
Molecular Weight517.64 g/mol
Exact Mass517.26
IUPAC Name2-[1-[[2-amino-6-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
SMILESCCC(Nc1nc(N)nc(C)c1C=Cc1cccc(C)n1)c1nc2cccc(C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H31N7O/c1-5-25(35-28-24(21(4)34-31(32)37-28)18-17-22-13-10-12-20(3)33-22)29-36-26-16-9-11-19(2)27(26)30(39)38(29)23-14-7-6-8-15-23/h6-18,25H,5H2,1-4H3,(H3,32,34,35,37)
InChIKeyHDHYZNQSJHHAGC-UHFFFAOYSA-N
XLogP5.81
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.64
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-[[2-amino-6-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one with MolForge

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Related Compounds

2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
CID 76902521
2-[1-[[2-amino-6-methyl-5-[2-(1-methyltetrazol-5-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
CID 123614015
3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-ethyl-N-methylprop-2-enamide
CID 123224189
(E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide
CID 76900810
2-[1-[[2-amino-5-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]-6-methylpyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
CID 144663576
3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-2-[(cyclopropylamino)methyl]prop-2-enal
CID 123196159
3-[2-amino-4-[1-[3-(4-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propylamino]-6-methylpyrimidin-5-yl]-2-(aminomethyl)prop-2-enal
CID 123691549
6-[2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide
CID 142506119
ethyl (E)-3-[2-amino-4-methyl-6-[1-(1-methyl-4-oxo-5-phenylpyrazolo[5,4-d]pyrimidin-6-yl)propylamino]pyrimidin-5-yl]prop-2-enoate
CID 76901750
2-[3-[[2-amino-6-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
CID 90273167
tert-butyl 2-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-1-ium-5-yl]cyclopropane-1-carboxylate
CID 144663571
2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one
CID 11611303

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-amino-6-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[1-[[2-amino-6-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one (CID 123946838) is 2-[1-[[2-amino-6-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[1-[[2-amino-6-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[1-[[2-amino-6-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one is CCC(Nc1nc(N)nc(C)c1C=Cc1cccc(C)n1)c1nc2cccc(C)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[1-[[2-amino-6-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?
The InChIKey is HDHYZNQSJHHAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O/c1-5-25(35-28-24(21(4)34-31(32)37-28)18-17-22-13-10-12-20(3)33-22)29-36-26-16-9-11-19(2)27(26)30(39)38(29)23-14-7-6-8-15-23/h6-18,25H,5H2,1-4H3,(H3,32,34,35,37).
What are the key properties of 2-[1-[[2-amino-6-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?
2-[1-[[2-amino-6-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one has a molecular weight of 517.64 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-amino-6-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 123946838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).