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

C19H23N5O3 — CID 122327576

IUPACN-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCNc1cc(N2CCCC2)ncn1)C1COc2ccccc2O1
InChIInChI=1S/C19H23N5O3/c25-19(16-12-26-14-5-1-2-6-15(14)27-16)21-8-7-20-17-11-18(23-13-22-17)24-9-3-4-10-24/h1-2,5-6,11,13,16H,3-4,7-10,12H2,(H,21,25)(H,20,22,23)
InChIKeyCBBOPVYPEQTEKK-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.44
Rot. Bonds6

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

N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 122327576) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID122327576
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC NameN-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCNc1cc(N2CCCC2)ncn1)C1COc2ccccc2O1
InChIInChI=1S/C19H23N5O3/c25-19(16-12-26-14-5-1-2-6-15(14)27-16)21-8-7-20-17-11-18(23-13-22-17)24-9-3-4-10-24/h1-2,5-6,11,13,16H,3-4,7-10,12H2,(H,21,25)(H,20,22,23)
InChIKeyCBBOPVYPEQTEKK-UHFFFAOYSA-N
XLogP1.44
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 90544921
N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropanecarboxamide
CID 122327457
(3S)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122289875
(3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94197913
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 71842552
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122318228
(3S)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122290131
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51181705
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62664381
(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41368308
N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122353117
5-phenyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-3-carboxamide
CID 122327578

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 122327576) is N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCCNc1cc(N2CCCC2)ncn1)C1COc2ccccc2O1.
What is the InChIKey of N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is CBBOPVYPEQTEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c25-19(16-12-26-14-5-1-2-6-15(14)27-16)21-8-7-20-17-11-18(23-13-22-17)24-9-3-4-10-24/h1-2,5-6,11,13,16H,3-4,7-10,12H2,(H,21,25)(H,20,22,23).
What are the key properties of N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 369.43 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 122327576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).