N-(1,3-benzodioxol-5-ylmethyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide

C22H20N4O3 — CID 121018157

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CN(c2cc(-c3ccccc3)ncn2)C1
InChIInChI=1S/C22H20N4O3/c27-22(23-10-15-6-7-19-20(8-15)29-14-28-19)17-11-26(12-17)21-9-18(24-13-25-21)16-4-2-1-3-5-16/h1-9,13,17H,10-12,14H2,(H,23,27)
InChIKeyCYSFURAYPMIOIM-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.62
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide (PubChem CID 121018157) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
PubChem CID121018157
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CN(c2cc(-c3ccccc3)ncn2)C1
InChIInChI=1S/C22H20N4O3/c27-22(23-10-15-6-7-19-20(8-15)29-14-28-19)17-11-26(12-17)21-9-18(24-13-25-21)16-4-2-1-3-5-16/h1-9,13,17H,10-12,14H2,(H,23,27)
InChIKeyCYSFURAYPMIOIM-UHFFFAOYSA-N
XLogP2.62
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168149
1-(6-phenylpyrimidin-4-yl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 90519014
N-[(4-methylsulfanylphenyl)methyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53062037
N-tert-butyl-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168055
1-(6-phenylpyrimidin-4-yl)-N-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 53062051
1-(6-phenylpyrimidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 90518966
N-(4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168086
1-(6-phenylpyrimidin-4-yl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 90518968
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168298
N-(2-methylsulfanylphenyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121018177
N-(1,3-benzodioxol-5-ylmethyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118410
N-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,3-oxazole-4-carboxamide
CID 110689223

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide (CID 121018157) is N-(1,3-benzodioxol-5-ylmethyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CN(c2cc(-c3ccccc3)ncn2)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide?
The InChIKey is CYSFURAYPMIOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c27-22(23-10-15-6-7-19-20(8-15)29-14-28-19)17-11-26(12-17)21-9-18(24-13-25-21)16-4-2-1-3-5-16/h1-9,13,17H,10-12,14H2,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide is sourced from PubChem (CID 121018157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).