2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide

C18H13FN4O3 — CID 109316677

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccnc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H13FN4O3/c19-11-1-3-12(4-2-11)21-17(24)14-7-8-20-18(23-14)22-13-5-6-15-16(9-13)26-10-25-15/h1-9H,10H2,(H,21,24)(H,20,22,23)
InChIKeyMWVWUELOWSVCPV-UHFFFAOYSA-N
MW352.33 g/mol
LogP3.34
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide

2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide (PubChem CID 109316677) has the molecular formula C18H13FN4O3 and a molecular weight of 352.33 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
PubChem CID109316677
Molecular FormulaC18H13FN4O3
Molecular Weight352.33 g/mol
Exact Mass352.10
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccnc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H13FN4O3/c19-11-1-3-12(4-2-11)21-17(24)14-7-8-20-18(23-14)22-13-5-6-15-16(9-13)26-10-25-15/h1-9H,10H2,(H,21,24)(H,20,22,23)
InChIKeyMWVWUELOWSVCPV-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-(1,3-benzodioxol-5-ylamino)-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 109316544
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109315158
N-(2,6-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109318573
2-N-(1,3-benzodioxol-5-yl)-4-N-(4-fluorophenyl)pyridine-2,4-dicarboxamide
CID 109092712
2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109316960
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyrimidine-4-carboxamide
CID 109306598
N-(4-fluorophenyl)-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109314014
N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307571
N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide
CID 109268567
2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109307141
N-(2-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109316794
2-(3-fluoroanilino)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109314152

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide (CID 109316677) is 2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide is O=C(Nc1ccc(F)cc1)c1ccnc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide?
The InChIKey is MWVWUELOWSVCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O3/c19-11-1-3-12(4-2-11)21-17(24)14-7-8-20-18(23-14)22-13-5-6-15-16(9-13)26-10-25-15/h1-9H,10H2,(H,21,24)(H,20,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-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 2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109316677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).