N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide

C18H13FN4O3 — CID 109268567

IUPACN-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cnc(Nc2ccc(F)cc2)nc1
InChIInChI=1S/C18H13FN4O3/c19-12-1-3-13(4-2-12)23-18-20-8-11(9-21-18)17(24)22-14-5-6-15-16(7-14)26-10-25-15/h1-9H,10H2,(H,22,24)(H,20,21,23)
InChIKeyXRCUIGVJRXGCII-UHFFFAOYSA-N
MW352.33 g/mol
LogP3.34
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide

N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide (PubChem CID 109268567) has the molecular formula C18H13FN4O3 and a molecular weight of 352.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide
PubChem CID109268567
Molecular FormulaC18H13FN4O3
Molecular Weight352.33 g/mol
Exact Mass352.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cnc(Nc2ccc(F)cc2)nc1
InChIInChI=1S/C18H13FN4O3/c19-12-1-3-13(4-2-12)23-18-20-8-11(9-21-18)17(24)22-14-5-6-15-16(7-14)26-10-25-15/h1-9H,10H2,(H,22,24)(H,20,21,23)
InChIKeyXRCUIGVJRXGCII-UHFFFAOYSA-N
XLogP3.34
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
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
N-(1,3-benzodioxol-5-yl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide
CID 127035032
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(4-fluoroanilino)pyridine-3-carboxamide
CID 109163283
2-N-(1,3-benzodioxol-5-yl)-4-N-(4-fluorophenyl)pyridine-2,4-dicarboxamide
CID 109092712
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluoroanilino)pyrimidine-5-carboxamide
CID 109268433
2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide
CID 109268628
N-(3,5-dichlorophenyl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide
CID 109268578
2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109316677

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide (CID 109268567) is N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1cnc(Nc2ccc(F)cc2)nc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide?
The InChIKey is XRCUIGVJRXGCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O3/c19-12-1-3-13(4-2-12)23-18-20-8-11(9-21-18)17(24)22-14-5-6-15-16(7-14)26-10-25-15/h1-9H,10H2,(H,22,24)(H,20,21,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide has a molecular weight of 352.33 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109268567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).