N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H18N4O3 — CID 90544921

IUPACN-(6-pyrrolidin-1-ylpyrimidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1cc(N2CCCC2)ncn1)C1COc2ccccc2O1
InChIInChI=1S/C17H18N4O3/c22-17(14-10-23-12-5-1-2-6-13(12)24-14)20-15-9-16(19-11-18-15)21-7-3-4-8-21/h1-2,5-6,9,11,14H,3-4,7-8,10H2,(H,18,19,20,22)
InChIKeyWKJXUCGMZTWRAI-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.86
Rot. Bonds3

About N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 90544921) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(6-pyrrolidin-1-ylpyrimidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID90544921
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC NameN-(6-pyrrolidin-1-ylpyrimidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1cc(N2CCCC2)ncn1)C1COc2ccccc2O1
InChIInChI=1S/C17H18N4O3/c22-17(14-10-23-12-5-1-2-6-13(12)24-14)20-15-9-16(19-11-18-15)21-7-3-4-8-21/h1-2,5-6,9,11,14H,3-4,7-8,10H2,(H,18,19,20,22)
InChIKeyWKJXUCGMZTWRAI-UHFFFAOYSA-N
XLogP1.86
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122327576
N-(4-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108797604
N-(6-piperidin-1-ylpyrimidin-4-yl)cyclopentanecarboxamide
CID 90544433
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122318228
N-(6-piperidin-1-ylpyrimidin-4-yl)pyrimidine-2-carboxamide
CID 90544711
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122341987
(3R)-N-(6-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 886351
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752
N-(5-tert-butyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2821547
N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122299123
(3S)-N-(2-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94641222
(3S)-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 98042261

Frequently Asked Questions

What is the IUPAC name of N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 90544921) is N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1cc(N2CCCC2)ncn1)C1COc2ccccc2O1.
What is the InChIKey of N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is WKJXUCGMZTWRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c22-17(14-10-23-12-5-1-2-6-13(12)24-14)20-15-9-16(19-11-18-15)21-7-3-4-8-21/h1-2,5-6,9,11,14H,3-4,7-8,10H2,(H,18,19,20,22).
What are the key properties of N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 326.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 90544921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).