(7S)-4-methyl-7-[(E)-2-phenylethenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one

C25H26N6O — CID 40961426

IUPAC(7S)-4-methyl-7-[(E)-2-phenylethenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1nc(N2CCN(c3ncccn3)CC2)nc2c1C(=O)C[C@@H](/C=C/c1ccccc1)C2
InChIInChI=1S/C25H26N6O/c1-18-23-21(16-20(17-22(23)32)9-8-19-6-3-2-4-7-19)29-25(28-18)31-14-12-30(13-15-31)24-26-10-5-11-27-24/h2-11,20H,12-17H2,1H3/b9-8+/t20-/m0/s1
InChIKeyWWHXUDSQOJIXFX-IBDYFIJFSA-N
MW426.52 g/mol
LogP3.36
Rot. Bonds4

About (7S)-4-methyl-7-[(E)-2-phenylethenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one

(7S)-4-methyl-7-[(E)-2-phenylethenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 40961426) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is (7S)-4-methyl-7-[(E)-2-phenylethenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name(7S)-4-methyl-7-[(E)-2-phenylethenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID40961426
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name(7S)-4-methyl-7-[(E)-2-phenylethenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1nc(N2CCN(c3ncccn3)CC2)nc2c1C(=O)C[C@@H](/C=C/c1ccccc1)C2
InChIInChI=1S/C25H26N6O/c1-18-23-21(16-20(17-22(23)32)9-8-19-6-3-2-4-7-19)29-25(28-18)31-14-12-30(13-15-31)24-26-10-5-11-27-24/h2-11,20H,12-17H2,1H3/b9-8+/t20-/m0/s1
InChIKeyWWHXUDSQOJIXFX-IBDYFIJFSA-N
XLogP3.36
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

(7R)-4-methyl-2-(4-methylpiperazin-1-yl)-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one
CID 7445350
(7R)-4-methyl-7-[(E)-2-phenylethenyl]-2-pyrrolidin-1-yl-7,8-dihydro-6H-quinazolin-5-one
CID 41063393
ethyl 4-[(7S)-4-methyl-5-oxo-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carboxylate
CID 41063175
(7S)-7-(2-fluorophenyl)-4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 29109563
(7R)-7-(furan-2-yl)-4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 40961693
2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one
CID 17190243
(7S)-7-(4-chlorophenyl)-4-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 27892827
(7S)-7-(furan-2-yl)-4-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 7601691
(7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 29160218
(7S)-7-[(E)-2-phenylethenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
CID 40814764
(7S)-4-methyl-7-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 7447113
4-[(7S)-4-methyl-5-oxo-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde
CID 7601708

Frequently Asked Questions

What is the IUPAC name of (7S)-4-methyl-7-[(E)-2-phenylethenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of (7S)-4-methyl-7-[(E)-2-phenylethenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one (CID 40961426) is (7S)-4-methyl-7-[(E)-2-phenylethenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for (7S)-4-methyl-7-[(E)-2-phenylethenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for (7S)-4-methyl-7-[(E)-2-phenylethenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one is Cc1nc(N2CCN(c3ncccn3)CC2)nc2c1C(=O)C[C@@H](/C=C/c1ccccc1)C2.
What is the InChIKey of (7S)-4-methyl-7-[(E)-2-phenylethenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is WWHXUDSQOJIXFX-IBDYFIJFSA-N. The full InChI is InChI=1S/C25H26N6O/c1-18-23-21(16-20(17-22(23)32)9-8-19-6-3-2-4-7-19)29-25(28-18)31-14-12-30(13-15-31)24-26-10-5-11-27-24/h2-11,20H,12-17H2,1H3/b9-8+/t20-/m0/s1.
What are the key properties of (7S)-4-methyl-7-[(E)-2-phenylethenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
(7S)-4-methyl-7-[(E)-2-phenylethenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 426.52 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-methyl-7-[(E)-2-phenylethenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 40961426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).