[4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-phenylacetate

C15H15FN4O2 — CID 59160637

IUPAC[4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-phenylacetate
SMILESCN(C)/C=N/c1nc(OC(=O)Cc2ccccc2)ncc1F
InChIInChI=1S/C15H15FN4O2/c1-20(2)10-18-14-12(16)9-17-15(19-14)22-13(21)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3/b18-10+
InChIKeyLVCQWVPBNNUIFE-VCHYOVAHSA-N
MW302.31 g/mol
LogP1.99
Rot. Bonds5

About [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-phenylacetate

[4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-phenylacetate (PubChem CID 59160637) has the molecular formula C15H15FN4O2 and a molecular weight of 302.31 g/mol. Its IUPAC name is [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-phenylacetate.

Molecular Properties

Compound Name[4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-phenylacetate
PubChem CID59160637
Molecular FormulaC15H15FN4O2
Molecular Weight302.31 g/mol
Exact Mass302.12
IUPAC Name[4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-phenylacetate
SMILESCN(C)/C=N/c1nc(OC(=O)Cc2ccccc2)ncc1F
InChIInChI=1S/C15H15FN4O2/c1-20(2)10-18-14-12(16)9-17-15(19-14)22-13(21)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3/b18-10+
InChIKeyLVCQWVPBNNUIFE-VCHYOVAHSA-N
XLogP1.99
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
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-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] benzoate;N'-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-N,N-dimethylmethanimidamide
CID 160707284
ethyl 2-[4-(dimethylaminomethylideneamino)phenyl]acetate
CID 162718722
1,1-dimethoxy-N,N-dimethylmethanamine;5-fluoro-2-[(4-methoxyphenyl)methylideneamino]oxypyrimidin-4-amine;N'-[5-fluoro-2-[(4-methoxyphenyl)methylideneamino]oxypyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 158897062
(2-hydroxyphenyl) 2-phenylacetate
CID 91699546
phenyl 2-phenylacetate;zinc
CID 70522084
ethyl 2-phenylacetate
CID 7590
[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl butanoate
CID 58166470
2-(dimethylamino)ethyl 2-phenylacetate;hydrochloride
CID 2930131
barium(2+);hydride;phenyl 2-phenylacetate
CID 174636717
ethyl 2-phenylacetate;hydrate
CID 141257001
N'-benzyl-N,N-dimethylmethanimidamide
CID 523875
CID 172801156
CID 172801156

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-phenylacetate?
The IUPAC name of [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-phenylacetate (CID 59160637) is [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-phenylacetate.
What is the SMILES notation for [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-phenylacetate?
The canonical SMILES for [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-phenylacetate is CN(C)/C=N/c1nc(OC(=O)Cc2ccccc2)ncc1F.
What is the InChIKey of [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-phenylacetate?
The InChIKey is LVCQWVPBNNUIFE-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H15FN4O2/c1-20(2)10-18-14-12(16)9-17-15(19-14)22-13(21)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3/b18-10+.
What are the key properties of [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-phenylacetate?
[4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-phenylacetate has a molecular weight of 302.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-phenylacetate is sourced from PubChem (CID 59160637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).