methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxyphenyl)piperidin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate

C31H39F2N3O3 — CID 10721171

IUPACmethyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxyphenyl)piperidin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3OC)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C31H39F2N3O3/c1-21-29(31(37)39-4)30(24-12-13-26(32)27(33)20-24)36(22(2)34-21)17-9-5-8-16-35-18-14-23(15-19-35)25-10-6-7-11-28(25)38-3/h6-7,10-13,20,23,30H,5,8-9,14-19H2,1-4H3
InChIKeyWMJYLKOESTVKAR-UHFFFAOYSA-N
MW539.67 g/mol
LogP6.25
Rot. Bonds10

About methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxyphenyl)piperidin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxyphenyl)piperidin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate (PubChem CID 10721171) has the molecular formula C31H39F2N3O3 and a molecular weight of 539.67 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxyphenyl)piperidin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxyphenyl)piperidin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate
PubChem CID10721171
Molecular FormulaC31H39F2N3O3
Molecular Weight539.67 g/mol
Exact Mass539.30
IUPAC Namemethyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxyphenyl)piperidin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3OC)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C31H39F2N3O3/c1-21-29(31(37)39-4)30(24-12-13-26(32)27(33)20-24)36(22(2)34-21)17-9-5-8-16-35-18-14-23(15-19-35)25-10-6-7-11-28(25)38-3/h6-7,10-13,20,23,30H,5,8-9,14-19H2,1-4H3
InChIKeyWMJYLKOESTVKAR-UHFFFAOYSA-N
XLogP6.25
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4-Difluoro-phenyl)-2,4-dimethyl-1-[5-(4-phenyl-piperidin-1-yl)-pentyl]-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10815549
(4S)-1-benzyl-4-(3-fluorophenyl)-6-methyl-2-(p-anisylamino)-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135693578
Methyl 3-benzyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate
CID 135998803
Methyl 6-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-3,4-dimethyl-1,6-dihydropyrimidine-5-carboxylate
CID 136141300
methyl 1-(cyclopropylmethyl)-2-[(4-methoxyphenyl)methyl-methylamino]-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate
CID 49858871
Methyl 3-ethyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate
CID 135998819
Methyl 6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-3,4-dimethyl-1,6-dihydropyrimidine-5-carboxylate
CID 136141297
Methyl 2-[(4-methoxyphenyl)methylimino]-4-methyl-6-(2-phenylethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 136141429
2-[3-Fluoro-2-(methyloxy)phenyl]-3-[2-(2-fluorophenyl)ethyl]-6-methyl-5-(2-methylpropyl)-4(3H)-pyrimidinone
CID 57705179
2-[3-fluoro-2-(methyloxy)phenyl]-3-(2-phenylethyl)-5,6,7,8-tetrahydro-4(3H)-quinazolinone
CID 57705298
3-[1,2-Bis(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one
CID 69194041
[2-[1-[1,2-Bis(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] 2,2-dimethylpropanoate
CID 69583033

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxyphenyl)piperidin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxyphenyl)piperidin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate (CID 10721171) is methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxyphenyl)piperidin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxyphenyl)piperidin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxyphenyl)piperidin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3OC)CC2)C1c1ccc(F)c(F)c1.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxyphenyl)piperidin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate?
The InChIKey is WMJYLKOESTVKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N3O3/c1-21-29(31(37)39-4)30(24-12-13-26(32)27(33)20-24)36(22(2)34-21)17-9-5-8-16-35-18-14-23(15-19-35)25-10-6-7-11-28(25)38-3/h6-7,10-13,20,23,30H,5,8-9,14-19H2,1-4H3.
What are the key properties of methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxyphenyl)piperidin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate?
methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxyphenyl)piperidin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate has a molecular weight of 539.67 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxyphenyl)piperidin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10721171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).