6,6-difluoro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydroquinazolin-4-one

C19H22F2N4O2 — CID 155528458

IUPAC6,6-difluoro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydroquinazolin-4-one
SMILESCOc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)CC(F)(F)CC4)CC2)cc1
InChIInChI=1S/C19H22F2N4O2/c1-27-14-4-2-13(3-5-14)24-8-10-25(11-9-24)18-22-16-6-7-19(20,21)12-15(16)17(26)23-18/h2-5H,6-12H2,1H3,(H,22,23,26)
InChIKeyCBWFQPMXOMDMKI-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.23
Rot. Bonds3

About 6,6-difluoro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydroquinazolin-4-one

6,6-difluoro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydroquinazolin-4-one (PubChem CID 155528458) has the molecular formula C19H22F2N4O2 and a molecular weight of 376.41 g/mol. Its IUPAC name is 6,6-difluoro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydroquinazolin-4-one.

Molecular Properties

Compound Name6,6-difluoro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydroquinazolin-4-one
PubChem CID155528458
Molecular FormulaC19H22F2N4O2
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name6,6-difluoro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydroquinazolin-4-one
SMILESCOc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)CC(F)(F)CC4)CC2)cc1
InChIInChI=1S/C19H22F2N4O2/c1-27-14-4-2-13(3-5-14)24-8-10-25(11-9-24)18-22-16-6-7-19(20,21)12-15(16)17(26)23-18/h2-5H,6-12H2,1H3,(H,22,23,26)
InChIKeyCBWFQPMXOMDMKI-UHFFFAOYSA-N
XLogP2.23
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydroquinazolin-4-one?
The IUPAC name of 6,6-difluoro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydroquinazolin-4-one (CID 155528458) is 6,6-difluoro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydroquinazolin-4-one.
What is the SMILES notation for 6,6-difluoro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydroquinazolin-4-one?
The canonical SMILES for 6,6-difluoro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydroquinazolin-4-one is COc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)CC(F)(F)CC4)CC2)cc1.
What is the InChIKey of 6,6-difluoro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydroquinazolin-4-one?
The InChIKey is CBWFQPMXOMDMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O2/c1-27-14-4-2-13(3-5-14)24-8-10-25(11-9-24)18-22-16-6-7-19(20,21)12-15(16)17(26)23-18/h2-5H,6-12H2,1H3,(H,22,23,26).
What are the key properties of 6,6-difluoro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydroquinazolin-4-one?
6,6-difluoro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydroquinazolin-4-one has a molecular weight of 376.41 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydroquinazolin-4-one is sourced from PubChem (CID 155528458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).