N-benzyl-4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxamide

C15H16FN5O2 — CID 58138381

IUPACN-benzyl-4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxamide
SMILESCN(C)/C=N/c1nc(=O)n(C(=O)NCc2ccccc2)cc1F
InChIInChI=1S/C15H16FN5O2/c1-20(2)10-18-13-12(16)9-21(15(23)19-13)14(22)17-8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,17,22)/b18-10+
InChIKeyBZWWGSMLGHUGFH-VCHYOVAHSA-N
MW317.32 g/mol
LogP1.36
Rot. Bonds4

About N-benzyl-4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxamide

N-benzyl-4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxamide (PubChem CID 58138381) has the molecular formula C15H16FN5O2 and a molecular weight of 317.32 g/mol. Its IUPAC name is N-benzyl-4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxamide
PubChem CID58138381
Molecular FormulaC15H16FN5O2
Molecular Weight317.32 g/mol
Exact Mass317.13
IUPAC NameN-benzyl-4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxamide
SMILESCN(C)/C=N/c1nc(=O)n(C(=O)NCc2ccccc2)cc1F
InChIInChI=1S/C15H16FN5O2/c1-20(2)10-18-13-12(16)9-21(15(23)19-13)14(22)17-8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,17,22)/b18-10+
InChIKeyBZWWGSMLGHUGFH-VCHYOVAHSA-N
XLogP1.36
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-(4-fluorophenyl)-2,5-dihydro-1H-1,3,5-triazin-6-one
CID 118577456
4-Ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one
CID 136728217
1-Benzyl-5-methyl-4-(octylamino)-1,2-dihydropyrimidin-2-one
CID 154040010
1-Benzyl-5-methyl-4-(3-methylbutylamino)pyrimidin-2-one
CID 155557231
5-Methyl-4-(octylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-one
CID 147330615
1-Benzyl-4-(decylamino)-5-methylpyrimidin-2-one
CID 148339851
1-Benzyl-4-(butan-2-ylamino)-5-methylpyrimidin-2-one
CID 155515630
1-Benzyl-4-[3-(dimethylamino)propylamino]-5-methylpyrimidin-2-one
CID 155536855
1-Benzyl-4-(benzylamino)-5-methylpyrimidin-2-one
CID 155560175
4-(4-Fluorophenyl)-6-propylimino-1,3,5-triazinan-2-one
CID 137129944
Imidodicarbonic diamide, N-butyl-N'-(phenylmethyl)-
CID 3059265
1-(2-(5-Benzyl-1-(4-fluorobenzyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 11950301

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxamide?
The IUPAC name of N-benzyl-4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxamide (CID 58138381) is N-benzyl-4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxamide?
The canonical SMILES for N-benzyl-4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxamide is CN(C)/C=N/c1nc(=O)n(C(=O)NCc2ccccc2)cc1F.
What is the InChIKey of N-benzyl-4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxamide?
The InChIKey is BZWWGSMLGHUGFH-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H16FN5O2/c1-20(2)10-18-13-12(16)9-21(15(23)19-13)14(22)17-8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,17,22)/b18-10+.
What are the key properties of N-benzyl-4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxamide?
N-benzyl-4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxamide has a molecular weight of 317.32 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxamide is sourced from PubChem (CID 58138381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).