(2S)-2-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-1-methyl-2,3-dihydroquinazolin-4-one

C21H18ClN3O2 — CID 97185542

IUPAC(2S)-2-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-1-methyl-2,3-dihydroquinazolin-4-one
SMILESCN1c2ccccc2C(=O)N[C@@H]1c1cc(Cl)ccc1OCc1cccnc1
InChIInChI=1S/C21H18ClN3O2/c1-25-18-7-3-2-6-16(18)21(26)24-20(25)17-11-15(22)8-9-19(17)27-13-14-5-4-10-23-12-14/h2-12,20H,13H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyHOZMXUTXJKUNPA-FQEVSTJZSA-N
MW379.85 g/mol
LogP4.19
Rot. Bonds4

About (2S)-2-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-1-methyl-2,3-dihydroquinazolin-4-one

(2S)-2-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-1-methyl-2,3-dihydroquinazolin-4-one (PubChem CID 97185542) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is (2S)-2-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-1-methyl-2,3-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-1-methyl-2,3-dihydroquinazolin-4-one
PubChem CID97185542
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name(2S)-2-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-1-methyl-2,3-dihydroquinazolin-4-one
SMILESCN1c2ccccc2C(=O)N[C@@H]1c1cc(Cl)ccc1OCc1cccnc1
InChIInChI=1S/C21H18ClN3O2/c1-25-18-7-3-2-6-16(18)21(26)24-20(25)17-11-15(22)8-9-19(17)27-13-14-5-4-10-23-12-14/h2-12,20H,13H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyHOZMXUTXJKUNPA-FQEVSTJZSA-N
XLogP4.19
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-dimethyl-2-[2-(pyridin-3-ylmethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 167887023
3-[[4-chloro-2-(chloromethyl)phenoxy]methyl]pyridine
CID 39869127
3-[[4-chloro-2-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]methyl]pyridine
CID 86879280
1-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-3-pyrazin-2-yl-1,3-diazinan-2-one
CID 58842192
3-[[2-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 102197893
3-[(5-chloro-2-nitrophenoxy)methyl]pyridine
CID 78976903
3-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-1-hydroxypiperidin-2-one
CID 155937771
2-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl-cyclopropylamino]ethanol
CID 110899734
2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-methyl-2,3-dihydroquinazolin-4-one
CID 18281605
3-[(2-chloro-4-methylphenoxy)methyl]pyridine
CID 121427496
3-[5-(5-chloro-2-phenylmethoxyphenyl)imidazol-1-yl]pyridine
CID 70926048
N-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 43275372

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-1-methyl-2,3-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-1-methyl-2,3-dihydroquinazolin-4-one (CID 97185542) is (2S)-2-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-1-methyl-2,3-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-1-methyl-2,3-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-1-methyl-2,3-dihydroquinazolin-4-one is CN1c2ccccc2C(=O)N[C@@H]1c1cc(Cl)ccc1OCc1cccnc1.
What is the InChIKey of (2S)-2-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-1-methyl-2,3-dihydroquinazolin-4-one?
The InChIKey is HOZMXUTXJKUNPA-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-25-18-7-3-2-6-16(18)21(26)24-20(25)17-11-15(22)8-9-19(17)27-13-14-5-4-10-23-12-14/h2-12,20H,13H2,1H3,(H,24,26)/t20-/m0/s1.
What are the key properties of (2S)-2-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-1-methyl-2,3-dihydroquinazolin-4-one?
(2S)-2-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-1-methyl-2,3-dihydroquinazolin-4-one has a molecular weight of 379.85 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-1-methyl-2,3-dihydroquinazolin-4-one is sourced from PubChem (CID 97185542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).