[4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-propylbenzoate

C27H30F2N2O2 — CID 19103780

IUPAC[4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-propylbenzoate
SMILESCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCC)c(F)c3F)cc2)nc1
InChIInChI=1S/C27H30F2N2O2/c1-3-5-6-7-8-10-19-17-30-26(31-18-19)21-11-14-22(15-12-21)33-27(32)23-16-13-20(9-4-2)24(28)25(23)29/h11-18H,3-10H2,1-2H3
InChIKeyMWSKWVMWZZSUEN-UHFFFAOYSA-N
MW452.55 g/mol
LogP7.11
Rot. Bonds11

About [4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-propylbenzoate

[4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-propylbenzoate (PubChem CID 19103780) has the molecular formula C27H30F2N2O2 and a molecular weight of 452.55 g/mol. Its IUPAC name is [4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-propylbenzoate.

Molecular Properties

Compound Name[4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-propylbenzoate
PubChem CID19103780
Molecular FormulaC27H30F2N2O2
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name[4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-propylbenzoate
SMILESCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCC)c(F)c3F)cc2)nc1
InChIInChI=1S/C27H30F2N2O2/c1-3-5-6-7-8-10-19-17-30-26(31-18-19)21-11-14-22(15-12-21)33-27(32)23-16-13-20(9-4-2)24(28)25(23)29/h11-18H,3-10H2,1-2H3
InChIKeyMWSKWVMWZZSUEN-UHFFFAOYSA-N
XLogP7.11
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-{3-Cyano-4-[(1-methylethyl)oxy]phenyl}-5-pyrimidinyl)-2-ethylphenyl]butanoic acid
CID 53373573
4-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-phenoxymethyl]-benzoic acid
CID 504029
Phenol, 4-(4-(dimethoxymethyl)-2-pyrimidinyl)-, 1-benzoate
CID 1491164
3-[3-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]propoxy]benzoic acid
CID 5271420
3-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-phenylethynyl]-benzoic acid
CID 5271422
4-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-phenylethynyl]-benzoic acid
CID 5271423
4-[2-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]ethyl]benzoic acid
CID 5271424
(S)-2-(5-(3-((2-(4-acetylphenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439713
(S)-2-(5-(3-((2-(4-ethylphenyl)-5-fluoropyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439725
5-(4-(Pentyloxy)phenyl)-2-(4-pentylphenyl)pyrimidine
CID 36985
4-[4-(Dimethoxymethyl)-2-pyrimidinyl]phenyl 4-fluorobenzenecarboxylate
CID 1491142
(3-Isopropoxyphenyl){1-[4-(pyrimidin-2-yloxy)benzyl]piperidin-3-yl}methanone
CID 16188221

Frequently Asked Questions

What is the IUPAC name of [4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-propylbenzoate?
The IUPAC name of [4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-propylbenzoate (CID 19103780) is [4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-propylbenzoate.
What is the SMILES notation for [4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-propylbenzoate?
The canonical SMILES for [4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-propylbenzoate is CCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCC)c(F)c3F)cc2)nc1.
What is the InChIKey of [4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-propylbenzoate?
The InChIKey is MWSKWVMWZZSUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O2/c1-3-5-6-7-8-10-19-17-30-26(31-18-19)21-11-14-22(15-12-21)33-27(32)23-16-13-20(9-4-2)24(28)25(23)29/h11-18H,3-10H2,1-2H3.
What are the key properties of [4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-propylbenzoate?
[4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-propylbenzoate has a molecular weight of 452.55 g/mol, XLogP of 7.11, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-heptylpyrimidin-2-yl)phenyl] 2,3-difluoro-4-propylbenzoate is sourced from PubChem (CID 19103780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).