3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one

C20H24ClN3O2 — CID 157168411

IUPAC3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
SMILESCc1cc(-c2cc(Cl)ncn2)ccc1CCC(=O)N1CC(OC(C)C)C1
InChIInChI=1S/C20H24ClN3O2/c1-13(2)26-17-10-24(11-17)20(25)7-6-15-4-5-16(8-14(15)3)18-9-19(21)23-12-22-18/h4-5,8-9,12-13,17H,6-7,10-11H2,1-3H3
InChIKeyJQVXNEQOZQOCMR-UHFFFAOYSA-N
MW373.88 g/mol
LogP3.67
Rot. Bonds6

About 3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one

3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one (PubChem CID 157168411) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is 3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
PubChem CID157168411
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
SMILESCc1cc(-c2cc(Cl)ncn2)ccc1CCC(=O)N1CC(OC(C)C)C1
InChIInChI=1S/C20H24ClN3O2/c1-13(2)26-17-10-24(11-17)20(25)7-6-15-4-5-16(8-14(15)3)18-9-19(21)23-12-22-18/h4-5,8-9,12-13,17H,6-7,10-11H2,1-3H3
InChIKeyJQVXNEQOZQOCMR-UHFFFAOYSA-N
XLogP3.67
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139264
N-[[4-(2-chloropyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 147050662
2-Chloro-4-[4-[[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyrimidine
CID 174914455
6-[2-Chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-methyl-8-[2-(1-methylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one
CID 117836961
N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139149
N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139371
N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139561
N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139570
N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118155860
N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]propanamide
CID 123390280
6-(2,5-dichloropyrimidin-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one
CID 129077692
[4-(2,6-Dichloropyrimidin-4-yl)phenyl]-morpholin-4-ylmethanone
CID 138685407

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?
The IUPAC name of 3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one (CID 157168411) is 3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?
The canonical SMILES for 3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one is Cc1cc(-c2cc(Cl)ncn2)ccc1CCC(=O)N1CC(OC(C)C)C1.
What is the InChIKey of 3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?
The InChIKey is JQVXNEQOZQOCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-13(2)26-17-10-24(11-17)20(25)7-6-15-4-5-16(8-14(15)3)18-9-19(21)23-12-22-18/h4-5,8-9,12-13,17H,6-7,10-11H2,1-3H3.
What are the key properties of 3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?
3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one has a molecular weight of 373.88 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one is sourced from PubChem (CID 157168411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).