[4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-cyclopropylmethanone

C25H29ClN4O — CID 54758091

IUPAC[4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-cyclopropylmethanone
SMILESCC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCN1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C25H29ClN4O/c1-18-27-23-10-9-21(26)17-22(23)24(19-5-3-2-4-6-19)30(18)16-13-28-11-14-29(15-12-28)25(31)20-7-8-20/h2-6,9-10,17,20,24H,7-8,11-16H2,1H3
InChIKeyLBUDDWJCDOEEEH-UHFFFAOYSA-N
MW436.99 g/mol
LogP4.35
Rot. Bonds5

About [4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-cyclopropylmethanone

[4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 54758091) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is [4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-cyclopropylmethanone
PubChem CID54758091
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC Name[4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-cyclopropylmethanone
SMILESCC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCN1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C25H29ClN4O/c1-18-27-23-10-9-21(26)17-22(23)24(19-5-3-2-4-6-19)30(18)16-13-28-11-14-29(15-12-28)25(31)20-7-8-20/h2-6,9-10,17,20,24H,7-8,11-16H2,1H3
InChIKeyLBUDDWJCDOEEEH-UHFFFAOYSA-N
XLogP4.35
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-cyclopropylmethanone (CID 54758091) is [4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-cyclopropylmethanone is CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCN1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of [4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is LBUDDWJCDOEEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O/c1-18-27-23-10-9-21(26)17-22(23)24(19-5-3-2-4-6-19)30(18)16-13-28-11-14-29(15-12-28)25(31)20-7-8-20/h2-6,9-10,17,20,24H,7-8,11-16H2,1H3.
What are the key properties of [4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-cyclopropylmethanone?
[4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 436.99 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl)ethyl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 54758091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).