N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide

C20H25N5O3 — CID 109326024

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
SMILESCCN1CCN(c2nc(C)cc(C(=O)NCc3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C20H25N5O3/c1-3-24-6-8-25(9-7-24)20-22-14(2)10-16(23-20)19(26)21-12-15-4-5-17-18(11-15)28-13-27-17/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,21,26)
InChIKeyOEPXMKPPQXRUMF-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.59
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109326024) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
PubChem CID109326024
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
SMILESCCN1CCN(c2nc(C)cc(C(=O)NCc3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C20H25N5O3/c1-3-24-6-8-25(9-7-24)20-22-14(2)10-16(23-20)19(26)21-12-15-4-5-17-18(11-15)28-13-27-17/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,21,26)
InChIKeyOEPXMKPPQXRUMF-UHFFFAOYSA-N
XLogP1.59
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322286
N-(1,3-benzodioxol-5-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 5154889
N-[2-(4-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326041
2-(4-ethylpiperazin-1-yl)-6-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109326029
2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide
CID 109327217
N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298249
2-(1,3-benzodioxol-5-yl)-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]acetamide
CID 122352849
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide
CID 42673393
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109208245
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104549
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
CID 112888389
2-(4-formylpiperazin-1-yl)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109326285

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide (CID 109326024) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide is CCN1CCN(c2nc(C)cc(C(=O)NCc3ccc4c(c3)OCO4)n2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is OEPXMKPPQXRUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-3-24-6-8-25(9-7-24)20-22-14(2)10-16(23-20)19(26)21-12-15-4-5-17-18(11-15)28-13-27-17/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,21,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109326024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).