3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(methylamino)ethyl]imidazol-2-yl]phenyl]quinazolin-4-one

C25H21ClN6O — CID 10344069

IUPAC3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(methylamino)ethyl]imidazol-2-yl]phenyl]quinazolin-4-one
SMILESCNCCn1ccnc1-c1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cn2)cc1
InChIInChI=1S/C25H21ClN6O/c1-27-12-14-31-15-13-28-23(31)17-6-8-18(9-7-17)24-30-21-5-3-2-4-20(21)25(33)32(24)22-11-10-19(26)16-29-22/h2-11,13,15-16,27H,12,14H2,1H3
InChIKeyJUMXTUJNNZQUFQ-UHFFFAOYSA-N
MW456.94 g/mol
LogP4.18
Rot. Bonds6

About 3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(methylamino)ethyl]imidazol-2-yl]phenyl]quinazolin-4-one

3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(methylamino)ethyl]imidazol-2-yl]phenyl]quinazolin-4-one (PubChem CID 10344069) has the molecular formula C25H21ClN6O and a molecular weight of 456.94 g/mol. Its IUPAC name is 3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(methylamino)ethyl]imidazol-2-yl]phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(methylamino)ethyl]imidazol-2-yl]phenyl]quinazolin-4-one
PubChem CID10344069
Molecular FormulaC25H21ClN6O
Molecular Weight456.94 g/mol
Exact Mass456.15
IUPAC Name3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(methylamino)ethyl]imidazol-2-yl]phenyl]quinazolin-4-one
SMILESCNCCn1ccnc1-c1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cn2)cc1
InChIInChI=1S/C25H21ClN6O/c1-27-12-14-31-15-13-28-23(31)17-6-8-18(9-7-17)24-30-21-5-3-2-4-20(21)25(33)32(24)22-11-10-19(26)16-29-22/h2-11,13,15-16,27H,12,14H2,1H3
InChIKeyJUMXTUJNNZQUFQ-UHFFFAOYSA-N
XLogP4.18
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.94
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(methylamino)ethyl]imidazol-2-yl]phenyl]quinazolin-4-one?
The IUPAC name of 3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(methylamino)ethyl]imidazol-2-yl]phenyl]quinazolin-4-one (CID 10344069) is 3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(methylamino)ethyl]imidazol-2-yl]phenyl]quinazolin-4-one.
What is the SMILES notation for 3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(methylamino)ethyl]imidazol-2-yl]phenyl]quinazolin-4-one?
The canonical SMILES for 3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(methylamino)ethyl]imidazol-2-yl]phenyl]quinazolin-4-one is CNCCn1ccnc1-c1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cn2)cc1.
What is the InChIKey of 3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(methylamino)ethyl]imidazol-2-yl]phenyl]quinazolin-4-one?
The InChIKey is JUMXTUJNNZQUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O/c1-27-12-14-31-15-13-28-23(31)17-6-8-18(9-7-17)24-30-21-5-3-2-4-20(21)25(33)32(24)22-11-10-19(26)16-29-22/h2-11,13,15-16,27H,12,14H2,1H3.
What are the key properties of 3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(methylamino)ethyl]imidazol-2-yl]phenyl]quinazolin-4-one?
3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(methylamino)ethyl]imidazol-2-yl]phenyl]quinazolin-4-one has a molecular weight of 456.94 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-pyridinyl)-2-[4-[1-[2-(methylamino)ethyl]imidazol-2-yl]phenyl]quinazolin-4-one is sourced from PubChem (CID 10344069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).