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

C19H16N4O3 — CID 109255345

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(Nc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C19H16N4O3/c24-18(20-9-13-4-2-1-3-5-13)14-10-21-19(22-11-14)23-15-6-7-16-17(8-15)26-12-25-16/h1-8,10-11H,9,12H2,(H,20,24)(H,21,22,23)
InChIKeyDLFMEZWRYOLCOD-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.88
Rot. Bonds5

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

2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide (PubChem CID 109255345) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide
PubChem CID109255345
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(Nc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C19H16N4O3/c24-18(20-9-13-4-2-1-3-5-13)14-10-21-19(22-11-14)23-15-6-7-16-17(8-15)26-12-25-16/h1-8,10-11H,9,12H2,(H,20,24)(H,21,22,23)
InChIKeyDLFMEZWRYOLCOD-UHFFFAOYSA-N
XLogP2.88
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 109258640
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide
CID 109258237
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide
CID 109258234
2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 109248596
4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046758
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)pyrimidine-5-carboxamide
CID 109258244
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluoroanilino)pyrimidine-5-carboxamide
CID 109258219
N-benzyl-2-(3-bromo-4-methylanilino)pyrimidine-5-carboxamide
CID 109255309
2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide
CID 109268628
N-benzyl-2-(3-bromoanilino)pyrimidine-5-carboxamide
CID 109255341
2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide
CID 109268216

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide (CID 109255345) is 2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide is O=C(NCc1ccccc1)c1cnc(Nc2ccc3c(c2)OCO3)nc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide?
The InChIKey is DLFMEZWRYOLCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c24-18(20-9-13-4-2-1-3-5-13)14-10-21-19(22-11-14)23-15-6-7-16-17(8-15)26-12-25-16/h1-8,10-11H,9,12H2,(H,20,24)(H,21,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide has a molecular weight of 348.36 g/mol, XLogP of 2.88, 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-benzylpyrimidine-5-carboxamide is sourced from PubChem (CID 109255345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).