2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide

C16H18N4O3 — CID 109248596

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(Nc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C16H18N4O3/c1-10(2)6-17-15(21)11-7-18-16(19-8-11)20-12-3-4-13-14(5-12)23-9-22-13/h3-5,7-8,10H,6,9H2,1-2H3,(H,17,21)(H,18,19,20)
InChIKeyZWUSRMUISAHOMJ-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.33
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide

2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 109248596) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
PubChem CID109248596
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(Nc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C16H18N4O3/c1-10(2)6-17-15(21)11-7-18-16(19-8-11)20-12-3-4-13-14(5-12)23-9-22-13/h3-5,7-8,10H,6,9H2,1-2H3,(H,17,21)(H,18,19,20)
InChIKeyZWUSRMUISAHOMJ-UHFFFAOYSA-N
XLogP2.33
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyridine-2-carboxamide
CID 109181171
2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide
CID 109255345
2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 109258640
2-(3-bromo-4-methylanilino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 109248556
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266736
2-anilino-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 109248518
2-(4-ethylanilino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 109248532
2-(1,3-benzodioxol-5-ylamino)-N-butyl-N-methylpyrimidine-5-carboxamide
CID 109263949
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide
CID 109268216
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109270459
N-(1,3-benzodioxol-5-yl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide
CID 109270447

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (CID 109248596) is 2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide is CC(C)CNC(=O)c1cnc(Nc2ccc3c(c2)OCO3)nc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The InChIKey is ZWUSRMUISAHOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10(2)6-17-15(21)11-7-18-16(19-8-11)20-12-3-4-13-14(5-12)23-9-22-13/h3-5,7-8,10H,6,9H2,1-2H3,(H,17,21)(H,18,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 314.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109248596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).