3-[[4-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide

C22H22ClN5O2 — CID 53372478

IUPAC3-[[4-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2nccc(N3CC(COc4ccc(Cl)cc4)C3)n2)c1
InChIInChI=1S/C22H22ClN5O2/c1-24-21(29)16-3-2-4-18(11-16)26-22-25-10-9-20(27-22)28-12-15(13-28)14-30-19-7-5-17(23)6-8-19/h2-11,15H,12-14H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyUWVOLHUZSCJQLE-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.75
Rot. Bonds7

About 3-[[4-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide

3-[[4-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 53372478) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 3-[[4-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID53372478
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name3-[[4-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2nccc(N3CC(COc4ccc(Cl)cc4)C3)n2)c1
InChIInChI=1S/C22H22ClN5O2/c1-24-21(29)16-3-2-4-18(11-16)26-22-25-10-9-20(27-22)28-12-15(13-28)14-30-19-7-5-17(23)6-8-19/h2-11,15H,12-14H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyUWVOLHUZSCJQLE-UHFFFAOYSA-N
XLogP3.75
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,6-Dichlorophenyl)-2-((4-(2-(diethylamino)ethoxy)phenyl)amino)-8-methylpyrido(2,3-d)pyrimidin-7(8H)-one
CID 5311382
6-(2,6-dichlorophenyl)-2-({3-[2-(diethylamino)ethoxy]phenyl}amino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327908
6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-ethyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327909
6-(2,6-dichlorophenyl)-2-[(2-methoxyphenyl)amino]-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327894
6-(2,6-dichlorophenyl)-2-[(3-methoxyphenyl)amino]-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327895
6-(2,6-Dichlorophenyl)-2-(4-methoxyphenylamino)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327896
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 53
CID 5327899
2-[4-(2-Aminoethoxy)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 5327904
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 67
CID 5327913
3-(2,6-Dichlorophenyl)-7-({4-[2-(diethylamino)ethoxy]phenyl}amino)-1-methyl-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328716
3-(2,6-Dichlorophenyl)-7-({4-[3-(diethylamino)propoxy]phenyl}amino)-1-methyl-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328717
3-(2,6-Dichlorophenyl)-1-methyl-7-({4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328719

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide (CID 53372478) is 3-[[4-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2nccc(N3CC(COc4ccc(Cl)cc4)C3)n2)c1.
What is the InChIKey of 3-[[4-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
The InChIKey is UWVOLHUZSCJQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-24-21(29)16-3-2-4-18(11-16)26-22-25-10-9-20(27-22)28-12-15(13-28)14-30-19-7-5-17(23)6-8-19/h2-11,15H,12-14H2,1H3,(H,24,29)(H,25,26,27).
What are the key properties of 3-[[4-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
3-[[4-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 423.90 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 53372478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).