N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

C20H25ClN4O2 — CID 118155860

IUPACN-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
SMILESCc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)N1CC(OC(C)(C)C)C1
InChIInChI=1S/C20H25ClN4O2/c1-13-9-14(17-7-8-22-18(21)24-17)5-6-15(13)10-23-19(26)25-11-16(12-25)27-20(2,3)4/h5-9,16H,10-12H2,1-4H3,(H,23,26)
InChIKeyAJNWEWHXRIJGJY-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.81
Rot. Bonds4

About N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (PubChem CID 118155860) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
PubChem CID118155860
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC NameN-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
SMILESCc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)N1CC(OC(C)(C)C)C1
InChIInChI=1S/C20H25ClN4O2/c1-13-9-14(17-7-8-22-18(21)24-17)5-6-15(13)10-23-19(26)25-11-16(12-25)27-20(2,3)4/h5-9,16H,10-12H2,1-4H3,(H,23,26)
InChIKeyAJNWEWHXRIJGJY-UHFFFAOYSA-N
XLogP3.81
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The IUPAC name of N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (CID 118155860) is N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.
What is the SMILES notation for N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The canonical SMILES for N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)N1CC(OC(C)(C)C)C1.
What is the InChIKey of N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The InChIKey is AJNWEWHXRIJGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-13-9-14(17-7-8-22-18(21)24-17)5-6-15(13)10-23-19(26)25-11-16(12-25)27-20(2,3)4/h5-9,16H,10-12H2,1-4H3,(H,23,26).
What are the key properties of N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide has a molecular weight of 388.90 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is sourced from PubChem (CID 118155860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).