methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[[1-[4-(2-methoxyphenyl)cyclohexyl]azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C31H36F2N4O6 — CID 20668634

About methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[[1-[4-(2-methoxyphenyl)cyclohexyl]azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[[1-[4-(2-methoxyphenyl)cyclohexyl]azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 20668634) has the molecular formula C31H36F2N4O6 and a molecular weight of 598.65 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[[1-[4-(2-methoxyphenyl)cyclohexyl]azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[[1-[4-(2-methoxyphenyl)cyclohexyl]azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 20668634
• Molecular Formula: C31H36F2N4O6
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.26
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[[1-[4-(2-methoxyphenyl)cyclohexyl]azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NC2CN(C3CCC(c4ccccc4OC)CC3)C2)C(=O)N1
• InChI: InChI=1S/C31H36F2N4O6/c1-41-17-25-27(29(38)43-3)28(19-10-13-23(32)24(33)14-19)37(31(40)35-25)30(39)34-20-15-36(16-20)21-11-8-18(9-12-21)22-6-4-5-7-26(22)42-2/h4-7,10,13-14,18,20-21,28H,8-9,11-12,15-17H2,1-3H3,(H,34,39)(H,35,40)
• InChIKey: HSVFNGZGJWTTEK-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[[1-[4-(2-methoxyphenyl)cyclohexyl]azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[[1-[4-(2-methoxyphenyl)cyclohexyl]azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 20668634) is methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[[1-[4-(2-methoxyphenyl)cyclohexyl]azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[[1-[4-(2-methoxyphenyl)cyclohexyl]azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[[1-[4-(2-methoxyphenyl)cyclohexyl]azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NC2CN(C3CCC(c4ccccc4OC)CC3)C2)C(=O)N1.

What is the InChIKey of methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[[1-[4-(2-methoxyphenyl)cyclohexyl]azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is HSVFNGZGJWTTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N4O6/c1-41-17-25-27(29(38)43-3)28(19-10-13-23(32)24(33)14-19)37(31(40)35-25)30(39)34-20-15-36(16-20)21-11-8-18(9-12-21)22-6-4-5-7-26(22)42-2/h4-7,10,13-14,18,20-21,28H,8-9,11-12,15-17H2,1-3H3,(H,34,39)(H,35,40).

What are the key properties of methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[[1-[4-(2-methoxyphenyl)cyclohexyl]azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[[1-[4-(2-methoxyphenyl)cyclohexyl]azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 598.65 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[[1-[4-(2-methoxyphenyl)cyclohexyl]azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 20668634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).