[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate

C20H17FN2O4 — CID 1491142

IUPAC[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate
SMILESCOC(OC)c1ccnc(-c2ccc(OC(=O)c3ccc(F)cc3)cc2)n1
InChIInChI=1S/C20H17FN2O4/c1-25-20(26-2)17-11-12-22-18(23-17)13-5-9-16(10-6-13)27-19(24)14-3-7-15(21)8-4-14/h3-12,20H,1-2H3
InChIKeyWTYYCWMCUYJPSM-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.79
Rot. Bonds6

About [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate

[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate (PubChem CID 1491142) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate
PubChem CID1491142
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Name[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate
SMILESCOC(OC)c1ccnc(-c2ccc(OC(=O)c3ccc(F)cc3)cc2)n1
InChIInChI=1S/C20H17FN2O4/c1-25-20(26-2)17-11-12-22-18(23-17)13-5-9-16(10-6-13)27-19(24)14-3-7-15(21)8-4-14/h3-12,20H,1-2H3
InChIKeyWTYYCWMCUYJPSM-UHFFFAOYSA-N
XLogP3.79
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(4-fluorophenyl)pyrimidin-4-yl]methanediol
CID 175405451
[4-(4-fluorobenzoyl)phenyl] 4-methylbenzoate
CID 2713488
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
4-(4-fluorobenzoyl)oxybenzoic acid
CID 54854967
2-(3,5-dichlorophenyl)-4-(dimethoxymethyl)pyrimidine
CID 114015736
(4-fluorophenyl) 4-[3-[[3-[4-(4-fluorophenoxy)carbonylphenoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]benzoate
CID 70364236
[4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate
CID 2060863
[2-fluoro-4-(4-fluorophenyl)phenyl] 4-methoxybenzoate
CID 89057008
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
(4-hydroxyphenyl) 4-(4-methoxyphenyl)benzoate
CID 154936541
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395

Frequently Asked Questions

What is the IUPAC name of [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate?
The IUPAC name of [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate (CID 1491142) is [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate is COC(OC)c1ccnc(-c2ccc(OC(=O)c3ccc(F)cc3)cc2)n1.
What is the InChIKey of [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate?
The InChIKey is WTYYCWMCUYJPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4/c1-25-20(26-2)17-11-12-22-18(23-17)13-5-9-16(10-6-13)27-19(24)14-3-7-15(21)8-4-14/h3-12,20H,1-2H3.
What are the key properties of [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate?
[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate has a molecular weight of 368.36 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 1491142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).