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

C27H28N10O — CID 123614015

IUPAC2-[1-[[2-amino-6-methyl-5-[2-(1-methyltetrazol-5-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
SMILESCCC(Nc1nc(N)nc(C)c1C=Cc1nnnn1C)c1nc2cccc(C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H28N10O/c1-5-20(30-24-19(17(3)29-27(28)32-24)14-15-22-33-34-35-36(22)4)25-31-21-13-9-10-16(2)23(21)26(38)37(25)18-11-7-6-8-12-18/h6-15,20H,5H2,1-4H3,(H3,28,29,30,32)
InChIKeyDEPCLXLAWZBPPZ-UHFFFAOYSA-N
MW508.59 g/mol
LogP3.63
Rot. Bonds7

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

2-[1-[[2-amino-6-methyl-5-[2-(1-methyltetrazol-5-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one (PubChem CID 123614015) has the molecular formula C27H28N10O and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-[1-[[2-amino-6-methyl-5-[2-(1-methyltetrazol-5-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[[2-amino-6-methyl-5-[2-(1-methyltetrazol-5-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
PubChem CID123614015
Molecular FormulaC27H28N10O
Molecular Weight508.59 g/mol
Exact Mass508.24
IUPAC Name2-[1-[[2-amino-6-methyl-5-[2-(1-methyltetrazol-5-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
SMILESCCC(Nc1nc(N)nc(C)c1C=Cc1nnnn1C)c1nc2cccc(C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H28N10O/c1-5-20(30-24-19(17(3)29-27(28)32-24)14-15-22-33-34-35-36(22)4)25-31-21-13-9-10-16(2)23(21)26(38)37(25)18-11-7-6-8-12-18/h6-15,20H,5H2,1-4H3,(H3,28,29,30,32)
InChIKeyDEPCLXLAWZBPPZ-UHFFFAOYSA-N
XLogP3.63
TPSA142.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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-(6-methyl-2-pyridinyl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
CID 123946838
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
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
6-[2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide
CID 142506119
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
5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2-methylphenyl)pyridine-3-sulfonamide
CID 76901005

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-amino-6-methyl-5-[2-(1-methyltetrazol-5-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?
The IUPAC name of 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) is 2-[1-[[2-amino-6-methyl-5-[2-(1-methyltetrazol-5-yl)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-(1-methyltetrazol-5-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[1-[[2-amino-6-methyl-5-[2-(1-methyltetrazol-5-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one is CCC(Nc1nc(N)nc(C)c1C=Cc1nnnn1C)c1nc2cccc(C)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[1-[[2-amino-6-methyl-5-[2-(1-methyltetrazol-5-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?
The InChIKey is DEPCLXLAWZBPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N10O/c1-5-20(30-24-19(17(3)29-27(28)32-24)14-15-22-33-34-35-36(22)4)25-31-21-13-9-10-16(2)23(21)26(38)37(25)18-11-7-6-8-12-18/h6-15,20H,5H2,1-4H3,(H3,28,29,30,32).
What are the key properties of 2-[1-[[2-amino-6-methyl-5-[2-(1-methyltetrazol-5-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?
2-[1-[[2-amino-6-methyl-5-[2-(1-methyltetrazol-5-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one has a molecular weight of 508.59 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-amino-6-methyl-5-[2-(1-methyltetrazol-5-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 123614015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).