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

C23H23FN6O — CID 29109563

IUPAC(7S)-7-(2-fluorophenyl)-4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1nc(N2CCN(c3ncccn3)CC2)nc2c1C(=O)C[C@@H](c1ccccc1F)C2
InChIInChI=1S/C23H23FN6O/c1-15-21-19(13-16(14-20(21)31)17-5-2-3-6-18(17)24)28-23(27-15)30-11-9-29(10-12-30)22-25-7-4-8-26-22/h2-8,16H,9-14H2,1H3/t16-/m0/s1
InChIKeyIYDSKPOBZNOIOF-INIZCTEOSA-N
MW418.48 g/mol
LogP2.95
Rot. Bonds3

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

(7S)-7-(2-fluorophenyl)-4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 29109563) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is (7S)-7-(2-fluorophenyl)-4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name(7S)-7-(2-fluorophenyl)-4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID29109563
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name(7S)-7-(2-fluorophenyl)-4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1nc(N2CCN(c3ncccn3)CC2)nc2c1C(=O)C[C@@H](c1ccccc1F)C2
InChIInChI=1S/C23H23FN6O/c1-15-21-19(13-16(14-20(21)31)17-5-2-3-6-18(17)24)28-23(27-15)30-11-9-29(10-12-30)22-25-7-4-8-26-22/h2-8,16H,9-14H2,1H3/t16-/m0/s1
InChIKeyIYDSKPOBZNOIOF-INIZCTEOSA-N
XLogP2.95
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2-fluorophenyl)-4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of (7S)-7-(2-fluorophenyl)-4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one (CID 29109563) is (7S)-7-(2-fluorophenyl)-4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for (7S)-7-(2-fluorophenyl)-4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for (7S)-7-(2-fluorophenyl)-4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one is Cc1nc(N2CCN(c3ncccn3)CC2)nc2c1C(=O)C[C@@H](c1ccccc1F)C2.
What is the InChIKey of (7S)-7-(2-fluorophenyl)-4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is IYDSKPOBZNOIOF-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-15-21-19(13-16(14-20(21)31)17-5-2-3-6-18(17)24)28-23(27-15)30-11-9-29(10-12-30)22-25-7-4-8-26-22/h2-8,16H,9-14H2,1H3/t16-/m0/s1.
What are the key properties of (7S)-7-(2-fluorophenyl)-4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
(7S)-7-(2-fluorophenyl)-4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 418.48 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2-fluorophenyl)-4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 29109563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).