2-(1,3-benzodioxol-5-ylamino)-N-butyl-N-methylpyrimidine-5-carboxamide

C17H20N4O3 — CID 109263949

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-butyl-N-methylpyrimidine-5-carboxamide
SMILESCCCCN(C)C(=O)c1cnc(Nc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C17H20N4O3/c1-3-4-7-21(2)16(22)12-9-18-17(19-10-12)20-13-5-6-14-15(8-13)24-11-23-14/h5-6,8-10H,3-4,7,11H2,1-2H3,(H,18,19,20)
InChIKeyWFWQANAWRNDFRJ-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.82
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylamino)-N-butyl-N-methylpyrimidine-5-carboxamide

2-(1,3-benzodioxol-5-ylamino)-N-butyl-N-methylpyrimidine-5-carboxamide (PubChem CID 109263949) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-butyl-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-butyl-N-methylpyrimidine-5-carboxamide
PubChem CID109263949
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-butyl-N-methylpyrimidine-5-carboxamide
SMILESCCCCN(C)C(=O)c1cnc(Nc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C17H20N4O3/c1-3-4-7-21(2)16(22)12-9-18-17(19-10-12)20-13-5-6-14-15(8-13)24-11-23-14/h5-6,8-10H,3-4,7,11H2,1-2H3,(H,18,19,20)
InChIKeyWFWQANAWRNDFRJ-UHFFFAOYSA-N
XLogP2.82
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromo-3-methylanilino)-N-butyl-N-methylpyrimidine-5-carboxamide
CID 109263948
methyl 4-[[5-[butyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109263930
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N,N-diethylpyrimidine-5-carboxamide
CID 109262433
2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 109248596
3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
CID 47135837
3-(1,3-benzodioxol-5-ylsulfamoyl)-N-butyl-N-methylbenzamide
CID 32904387
2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide
CID 109255345
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266736
N-butyl-2-(5-chloro-2-methylanilino)-N-methylpyrimidine-5-carboxamide
CID 109263901
2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 109258640
2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide
CID 109268216
2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
CID 109309098

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-butyl-N-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-butyl-N-methylpyrimidine-5-carboxamide (CID 109263949) is 2-(1,3-benzodioxol-5-ylamino)-N-butyl-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-butyl-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-butyl-N-methylpyrimidine-5-carboxamide is CCCCN(C)C(=O)c1cnc(Nc2ccc3c(c2)OCO3)nc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-butyl-N-methylpyrimidine-5-carboxamide?
The InChIKey is WFWQANAWRNDFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-3-4-7-21(2)16(22)12-9-18-17(19-10-12)20-13-5-6-14-15(8-13)24-11-23-14/h5-6,8-10H,3-4,7,11H2,1-2H3,(H,18,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-butyl-N-methylpyrimidine-5-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-butyl-N-methylpyrimidine-5-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-butyl-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 109263949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).