N-[4-(2-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-1,3-benzodioxole-5-carboxamide

C18H14FN3O4 — CID 20905400

IUPACN-[4-(2-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C1CC(c2ccccc2F)N=C(NC(=O)c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C18H14FN3O4/c19-12-4-2-1-3-11(12)13-8-16(23)21-18(20-13)22-17(24)10-5-6-14-15(7-10)26-9-25-14/h1-7,13H,8-9H2,(H2,20,21,22,23,24)
InChIKeyKMMXNHROJRVRSK-UHFFFAOYSA-N
MW355.33 g/mol
LogP1.90
Rot. Bonds2

About N-[4-(2-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-1,3-benzodioxole-5-carboxamide

N-[4-(2-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 20905400) has the molecular formula C18H14FN3O4 and a molecular weight of 355.33 g/mol. Its IUPAC name is N-[4-(2-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID20905400
Molecular FormulaC18H14FN3O4
Molecular Weight355.33 g/mol
Exact Mass355.10
IUPAC NameN-[4-(2-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C1CC(c2ccccc2F)N=C(NC(=O)c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C18H14FN3O4/c19-12-4-2-1-3-11(12)13-8-16(23)21-18(20-13)22-17(24)10-5-6-14-15(7-10)26-9-25-14/h1-7,13H,8-9H2,(H2,20,21,22,23,24)
InChIKeyKMMXNHROJRVRSK-UHFFFAOYSA-N
XLogP1.90
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_hydropyridone(1)', 'substructure': 'N/A'}

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Related Compounds

methyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidoselenoate
CID 51033237
N-(4-phenylbutan-2-yl)-1,3-dioxaindane-5-carboxamide
CID 2914452
N-(benzylcarbamothioyl)-1,3-benzodioxole-5-carboxamide
CID 953635
N-[[(1,3-benzodioxol-5-ylmethyl)amino](imino)methyl]benzamide
CID 2945670
(3R)-3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 44571689
methyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidothioate
CID 51033236
6-(1,3-benzodioxole-5-carbonyl)-3-but-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66685766
(2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
CID 90286018
N-(1-phenylethyl)-1,3-benzodioxole-5-carboxamide
CID 2874858
benzyl N,N'-bis(1,3-benzodioxole-5-carbonyl)carbamimidoselenoate
CID 51033379
N-(1-benzylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
CID 9884272
N-((1r,4r)-4-(3-aminopropanamido)cyclohexyl)-2,2-difluorobenzo[d][1,3]dioxole-5-carboxamide
CID 132228207

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(2-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-1,3-benzodioxole-5-carboxamide (CID 20905400) is N-[4-(2-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(2-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(2-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-1,3-benzodioxole-5-carboxamide is O=C1CC(c2ccccc2F)N=C(NC(=O)c2ccc3c(c2)OCO3)N1.
What is the InChIKey of N-[4-(2-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KMMXNHROJRVRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O4/c19-12-4-2-1-3-11(12)13-8-16(23)21-18(20-13)22-17(24)10-5-6-14-15(7-10)26-9-25-14/h1-7,13H,8-9H2,(H2,20,21,22,23,24).
What are the key properties of N-[4-(2-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[4-(2-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 355.33 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 20905400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).