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

C19H15FN4O3 — CID 109258237

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cnc(Nc2cccc(F)c2)nc1
InChIInChI=1S/C19H15FN4O3/c20-14-2-1-3-15(7-14)24-19-22-9-13(10-23-19)18(25)21-8-12-4-5-16-17(6-12)27-11-26-16/h1-7,9-10H,8,11H2,(H,21,25)(H,22,23,24)
InChIKeyVYDHUXCWVDQLIK-UHFFFAOYSA-N
MW366.35 g/mol
LogP3.02
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide (PubChem CID 109258237) has the molecular formula C19H15FN4O3 and a molecular weight of 366.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide
PubChem CID109258237
Molecular FormulaC19H15FN4O3
Molecular Weight366.35 g/mol
Exact Mass366.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cnc(Nc2cccc(F)c2)nc1
InChIInChI=1S/C19H15FN4O3/c20-14-2-1-3-15(7-14)24-19-22-9-13(10-23-19)18(25)21-8-12-4-5-16-17(6-12)27-11-26-16/h1-7,9-10H,8,11H2,(H,21,25)(H,22,23,24)
InChIKeyVYDHUXCWVDQLIK-UHFFFAOYSA-N
XLogP3.02
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide
CID 109258234
2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide
CID 109255345
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluoroanilino)pyrimidine-5-carboxamide
CID 109258219
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
CID 109054904
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109329461
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)pyrimidine-5-carboxamide
CID 109258244
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide
CID 109258224
2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 109258640
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
CID 3136649
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256217
5-(1,3-benzodioxol-5-ylamino)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 109234631
5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-fluorophenyl)pyridine-2-carboxamide
CID 109190687

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide (CID 109258237) is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cnc(Nc2cccc(F)c2)nc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide?
The InChIKey is VYDHUXCWVDQLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O3/c20-14-2-1-3-15(7-14)24-19-22-9-13(10-23-19)18(25)21-8-12-4-5-16-17(6-12)27-11-26-16/h1-7,9-10H,8,11H2,(H,21,25)(H,22,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide has a molecular weight of 366.35 g/mol, XLogP of 3.02, 5 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-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109258237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).