2-[1-[[2-amino-5-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]-6-methylpyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one

C28H30N6O2 — CID 144663576

IUPAC2-[1-[[2-amino-5-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]-6-methylpyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
SMILESC=C/C(=C/c1c(C)nc(N)nc1NC(CC)c1nc2cccc(C)c2c(=O)n1-c1ccccc1)CO
InChIInChI=1S/C28H30N6O2/c1-5-19(16-35)15-21-18(4)30-28(29)33-25(21)31-22(6-2)26-32-23-14-10-11-17(3)24(23)27(36)34(26)20-12-8-7-9-13-20/h5,7-15,22,35H,1,6,16H2,2-4H3,(H3,29,30,31,33)/b19-15-
InChIKeyGEBFNGPVGFMHBV-CYVLTUHYSA-N
MW482.59 g/mol
LogP4.50
Rot. Bonds8

About 2-[1-[[2-amino-5-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]-6-methylpyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one

2-[1-[[2-amino-5-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]-6-methylpyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one (PubChem CID 144663576) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-[1-[[2-amino-5-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]-6-methylpyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[[2-amino-5-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]-6-methylpyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
PubChem CID144663576
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name2-[1-[[2-amino-5-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]-6-methylpyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
SMILESC=C/C(=C/c1c(C)nc(N)nc1NC(CC)c1nc2cccc(C)c2c(=O)n1-c1ccccc1)CO
InChIInChI=1S/C28H30N6O2/c1-5-19(16-35)15-21-18(4)30-28(29)33-25(21)31-22(6-2)26-32-23-14-10-11-17(3)24(23)27(36)34(26)20-12-8-7-9-13-20/h5,7-15,22,35H,1,6,16H2,2-4H3,(H3,29,30,31,33)/b19-15-
InChIKeyGEBFNGPVGFMHBV-CYVLTUHYSA-N
XLogP4.50
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
(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-6-methyl-5-[2-(1-methyltetrazol-5-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
CID 123614015
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
6-[2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide
CID 142506119
2-[1-[2-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide
CID 137368244
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
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
4-[[[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-methylamino]methyl]-N-hydroxybenzamide
CID 142506154

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-amino-5-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]-6-methylpyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?
The IUPAC name of 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) is 2-[1-[[2-amino-5-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]-6-methylpyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[1-[[2-amino-5-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]-6-methylpyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[1-[[2-amino-5-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]-6-methylpyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one is C=C/C(=C/c1c(C)nc(N)nc1NC(CC)c1nc2cccc(C)c2c(=O)n1-c1ccccc1)CO.
What is the InChIKey of 2-[1-[[2-amino-5-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]-6-methylpyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?
The InChIKey is GEBFNGPVGFMHBV-CYVLTUHYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-5-19(16-35)15-21-18(4)30-28(29)33-25(21)31-22(6-2)26-32-23-14-10-11-17(3)24(23)27(36)34(26)20-12-8-7-9-13-20/h5,7-15,22,35H,1,6,16H2,2-4H3,(H3,29,30,31,33)/b19-15-.
What are the key properties of 2-[1-[[2-amino-5-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]-6-methylpyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?
2-[1-[[2-amino-5-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]-6-methylpyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one has a molecular weight of 482.59 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-amino-5-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]-6-methylpyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 144663576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).