2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide

C18H14N4O3 — CID 109265250

IUPAC2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cnc(Nc2ccccc2)nc1
InChIInChI=1S/C18H14N4O3/c23-17(21-14-6-7-15-16(8-14)25-11-24-15)12-9-19-18(20-10-12)22-13-4-2-1-3-5-13/h1-10H,11H2,(H,21,23)(H,19,20,22)
InChIKeyPAKJPXMNBJCLOR-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.20
Rot. Bonds4

About 2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide

2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide (PubChem CID 109265250) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
PubChem CID109265250
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cnc(Nc2ccccc2)nc1
InChIInChI=1S/C18H14N4O3/c23-17(21-14-6-7-15-16(8-14)25-11-24-15)12-9-19-18(20-10-12)22-13-4-2-1-3-5-13/h1-10H,11H2,(H,21,23)(H,19,20,22)
InChIKeyPAKJPXMNBJCLOR-UHFFFAOYSA-N
XLogP3.20
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide
CID 109268567
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
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266736
2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide
CID 109268628
2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide
CID 109255345
2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide
CID 109268216
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylanilino)pyrimidine-5-carboxamide
CID 109267405
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluoroanilino)pyrimidine-5-carboxamide
CID 109268433
N-(1,3-benzodioxol-5-yl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109268185
N-(1,3-benzodioxol-5-yl)-2-[benzyl(methyl)amino]pyrimidine-5-carboxamide
CID 109256853
2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 109258640

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide?
The IUPAC name of 2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide (CID 109265250) is 2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1cnc(Nc2ccccc2)nc1.
What is the InChIKey of 2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide?
The InChIKey is PAKJPXMNBJCLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c23-17(21-14-6-7-15-16(8-14)25-11-24-15)12-9-19-18(20-10-12)22-13-4-2-1-3-5-13/h1-10H,11H2,(H,21,23)(H,19,20,22).
What are the key properties of 2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide?
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide has a molecular weight of 334.34 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109265250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).