N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide

C23H22N4O3 — CID 53108518

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccc(-c2cnc(N3CCCC3)nc2)cc1
InChIInChI=1S/C23H22N4O3/c28-22(26-19-7-8-20-21(13-19)30-12-11-29-20)17-5-3-16(4-6-17)18-14-24-23(25-15-18)27-9-1-2-10-27/h3-8,13-15H,1-2,9-12H2,(H,26,28)
InChIKeyYOARQMNLPDWNOP-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.77
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide (PubChem CID 53108518) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
PubChem CID53108518
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccc(-c2cnc(N3CCCC3)nc2)cc1
InChIInChI=1S/C23H22N4O3/c28-22(26-19-7-8-20-21(13-19)30-12-11-29-20)17-5-3-16(4-6-17)18-14-24-23(25-15-18)27-9-1-2-10-27/h3-8,13-15H,1-2,9-12H2,(H,26,28)
InChIKeyYOARQMNLPDWNOP-UHFFFAOYSA-N
XLogP3.77
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53108537
N-phenyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53108527
N-(4-bromophenyl)-4-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 53108581
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085574
(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085575
2-N,5-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2,5-dicarboxamide
CID 2931160
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1,3-oxazol-5-yl)benzamide
CID 47049817
4-methyl-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53014756
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7582189
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2704625
4-(3-chloro-2-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 11245549

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide (CID 53108518) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide is O=C(Nc1ccc2c(c1)OCCO2)c1ccc(-c2cnc(N3CCCC3)nc2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide?
The InChIKey is YOARQMNLPDWNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c28-22(26-19-7-8-20-21(13-19)30-12-11-29-20)17-5-3-16(4-6-17)18-14-24-23(25-15-18)27-9-1-2-10-27/h3-8,13-15H,1-2,9-12H2,(H,26,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide has a molecular weight of 402.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide is sourced from PubChem (CID 53108518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).