[4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone

C23H21N3O5 — CID 42670468

IUPAC[4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(-c2ncc(C(=O)N3CCCC3)c(Oc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C23H21N3O5/c1-28-16-6-4-15(5-7-16)21-24-13-18(23(27)26-10-2-3-11-26)22(25-21)31-17-8-9-19-20(12-17)30-14-29-19/h4-9,12-13H,2-3,10-11,14H2,1H3
InChIKeyCVKOPANCLIMVKH-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.91
Rot. Bonds5

About [4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone

[4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42670468) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID42670468
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name[4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(-c2ncc(C(=O)N3CCCC3)c(Oc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C23H21N3O5/c1-28-16-6-4-15(5-7-16)21-24-13-18(23(27)26-10-2-3-11-26)22(25-21)31-17-8-9-19-20(12-17)30-14-29-19/h4-9,12-13H,2-3,10-11,14H2,1H3
InChIKeyCVKOPANCLIMVKH-UHFFFAOYSA-N
XLogP3.91
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone 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

[4-(3-chlorophenoxy)-2-phenylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42670092
[4-(3,4-dimethylphenoxy)-2-phenylpyrimidin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 46111454
ethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 93138214
[4-(dimethylamino)piperidin-1-yl]-[4-(3,4-dimethylphenoxy)-2-phenylpyrimidin-5-yl]methanone
CID 42882396
1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 134794583
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113079610
ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42670111
[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 46578887
2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone
CID 6458739
benzo[f][1,3]benzodioxol-6-yl(piperidin-1-yl)methanone
CID 90681776
1,3-benzodioxol-5-yl-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543812
[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-pyrrolidin-1-ylmethanone
CID 16949896

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone (CID 42670468) is [4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone is COc1ccc(-c2ncc(C(=O)N3CCCC3)c(Oc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of [4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is CVKOPANCLIMVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-28-16-6-4-15(5-7-16)21-24-13-18(23(27)26-10-2-3-11-26)22(25-21)31-17-8-9-19-20(12-17)30-14-29-19/h4-9,12-13H,2-3,10-11,14H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
[4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 419.44 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42670468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).