N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H21N5O3 — CID 122299123

IUPACN-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN1CCN(c2ncc(NC(=O)C3COc4ccccc4O3)cn2)CC1
InChIInChI=1S/C18H21N5O3/c1-22-6-8-23(9-7-22)18-19-10-13(11-20-18)21-17(24)16-12-25-14-4-2-3-5-15(14)26-16/h2-5,10-11,16H,6-9,12H2,1H3,(H,21,24)
InChIKeySHQKVLXPTSBBFT-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.01
Rot. Bonds3

About N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 122299123) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID122299123
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN1CCN(c2ncc(NC(=O)C3COc4ccccc4O3)cn2)CC1
InChIInChI=1S/C18H21N5O3/c1-22-6-8-23(9-7-22)18-19-10-13(11-20-18)21-17(24)16-12-25-14-4-2-3-5-15(14)26-16/h2-5,10-11,16H,6-9,12H2,1H3,(H,21,24)
InChIKeySHQKVLXPTSBBFT-UHFFFAOYSA-N
XLogP1.01
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

N-(6-fluoro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103789852
(3S)-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94191023
N-(2-phenoxypyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122302367
(3R)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2670278
N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 167869501
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 23731931
N-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134709761
N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxane-4-carboxamide
CID 122299154
N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19168010
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzodioxole-5-carboxamide
CID 91967957
(2S)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 25337403

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 122299123) is N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN1CCN(c2ncc(NC(=O)C3COc4ccccc4O3)cn2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is SHQKVLXPTSBBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-22-6-8-23(9-7-22)18-19-10-13(11-20-18)21-17(24)16-12-25-14-4-2-3-5-15(14)26-16/h2-5,10-11,16H,6-9,12H2,1H3,(H,21,24).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 122299123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).