1-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-formylpyrimidin-4-yl]pyrrolidine-2-carboxamide

C23H20N4O5 — CID 144695994

IUPAC1-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-formylpyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1c1cc(C=O)nc(-c2ccc(Oc3ccc4c(c3)OCO4)cc2)n1
InChIInChI=1S/C23H20N4O5/c24-22(29)18-2-1-9-27(18)21-10-15(12-28)25-23(26-21)14-3-5-16(6-4-14)32-17-7-8-19-20(11-17)31-13-30-19/h3-8,10-12,18H,1-2,9,13H2,(H2,24,29)
InChIKeyATWSFMUTRXVZKK-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.93
Rot. Bonds6

About 1-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-formylpyrimidin-4-yl]pyrrolidine-2-carboxamide

1-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-formylpyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 144695994) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is 1-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-formylpyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-formylpyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID144695994
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Name1-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-formylpyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1c1cc(C=O)nc(-c2ccc(Oc3ccc4c(c3)OCO4)cc2)n1
InChIInChI=1S/C23H20N4O5/c24-22(29)18-2-1-9-27(18)21-10-15(12-28)25-23(26-21)14-3-5-16(6-4-14)32-17-7-8-19-20(11-17)31-13-30-19/h3-8,10-12,18H,1-2,9,13H2,(H2,24,29)
InChIKeyATWSFMUTRXVZKK-UHFFFAOYSA-N
XLogP2.93
TPSA116.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-formylpyrimidin-4-yl]pyrrolidine-2-carboxamide 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

1-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)pyrrolidine-2-carboxamide
CID 175747844
2-[[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-methylpyrimidin-4-yl]amino]propanamide
CID 130181591
1-(6-amino-2-cyclopropylpyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 80956973
N-(2-amino-2-oxoethyl)-1-[6-(1,3-benzodioxol-5-yloxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 23959383
[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 110394905
[4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42670468
2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid
CID 82383161
(2S)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxamide
CID 95161172
(2S)-1-[4-[(S)-amino(hydroxy)methyl]-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 144696079
(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 142498688
(2S)-1-[4-(4-methoxyphenoxy)benzoyl]pyrrolidine-2-carboxamide
CID 46986685
methyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate
CID 112581145

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-formylpyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-formylpyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 144695994) is 1-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-formylpyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-formylpyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-formylpyrimidin-4-yl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1c1cc(C=O)nc(-c2ccc(Oc3ccc4c(c3)OCO4)cc2)n1.
What is the InChIKey of 1-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-formylpyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is ATWSFMUTRXVZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5/c24-22(29)18-2-1-9-27(18)21-10-15(12-28)25-23(26-21)14-3-5-16(6-4-14)32-17-7-8-19-20(11-17)31-13-30-19/h3-8,10-12,18H,1-2,9,13H2,(H2,24,29).
What are the key properties of 1-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-formylpyrimidin-4-yl]pyrrolidine-2-carboxamide?
1-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-formylpyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 432.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-6-formylpyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 144695994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).