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

C17H19N5O3 — CID 91967957

IUPACN-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzodioxole-5-carboxamide
SMILESCN1CCN(c2ncc(NC(=O)c3ccc4c(c3)OCO4)cn2)CC1
InChIInChI=1S/C17H19N5O3/c1-21-4-6-22(7-5-21)17-18-9-13(10-19-17)20-16(23)12-2-3-14-15(8-12)25-11-24-14/h2-3,8-10H,4-7,11H2,1H3,(H,20,23)
InChIKeyQOIHFVCOCYXWAD-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.21
Rot. Bonds3

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

N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 91967957) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID91967957
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC NameN-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzodioxole-5-carboxamide
SMILESCN1CCN(c2ncc(NC(=O)c3ccc4c(c3)OCO4)cn2)CC1
InChIInChI=1S/C17H19N5O3/c1-21-4-6-22(7-5-21)17-18-9-13(10-19-17)20-16(23)12-2-3-14-15(8-12)25-11-24-14/h2-3,8-10H,4-7,11H2,1H3,(H,20,23)
InChIKeyQOIHFVCOCYXWAD-UHFFFAOYSA-N
XLogP1.21
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122299077
N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-methylsulfanylbenzamide
CID 122299186
3-methoxy-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 71790006
N-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109186573
2,4-dimethyl-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 91967930
5-fluoro-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyridine-3-carboxamide
CID 122299236
N-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253945
N-[6-(4-benzoylpiperazin-1-yl)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 42850096
7-chloro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 24628747
N-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 84581832
N-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104512
N-(5-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 669665

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzodioxole-5-carboxamide (CID 91967957) is N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzodioxole-5-carboxamide is CN1CCN(c2ncc(NC(=O)c3ccc4c(c3)OCO4)cn2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QOIHFVCOCYXWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-21-4-6-22(7-5-21)17-18-9-13(10-19-17)20-16(23)12-2-3-14-15(8-12)25-11-24-14/h2-3,8-10H,4-7,11H2,1H3,(H,20,23).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 341.37 g/mol, XLogP of 1.21, 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]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 91967957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).