methyl 4-(3,4-difluorophenyl)-3-[[4-hydroxy-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C30H35F2N5O6 — CID 20668631

About methyl 4-(3,4-difluorophenyl)-3-[[4-hydroxy-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-3-[[4-hydroxy-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 20668631) has the molecular formula C30H35F2N5O6 and a molecular weight of 599.64 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[[4-hydroxy-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-3-[[4-hydroxy-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 20668631
• Molecular Formula: C30H35F2N5O6
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.26
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-3-[[4-hydroxy-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NC2CN(C3CCC(c4ccccn4)CC3)CC2O)C(=O)N1
• InChI: InChI=1S/C30H35F2N5O6/c1-42-16-24-26(28(39)43-2)27(18-8-11-20(31)21(32)13-18)37(30(41)35-24)29(40)34-23-14-36(15-25(23)38)19-9-6-17(7-10-19)22-5-3-4-12-33-22/h3-5,8,11-13,17,19,23,25,27,38H,6-7,9-10,14-16H2,1-2H3,(H,34,40)(H,35,41)
• InChIKey: VFDPHQSJPCNYJL-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 133.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[[4-hydroxy-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[[4-hydroxy-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 20668631) is methyl 4-(3,4-difluorophenyl)-3-[[4-hydroxy-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-3-[[4-hydroxy-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-[[4-hydroxy-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NC2CN(C3CCC(c4ccccn4)CC3)CC2O)C(=O)N1.

What is the InChIKey of methyl 4-(3,4-difluorophenyl)-3-[[4-hydroxy-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is VFDPHQSJPCNYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N5O6/c1-42-16-24-26(28(39)43-2)27(18-8-11-20(31)21(32)13-18)37(30(41)35-24)29(40)34-23-14-36(15-25(23)38)19-9-6-17(7-10-19)22-5-3-4-12-33-22/h3-5,8,11-13,17,19,23,25,27,38H,6-7,9-10,14-16H2,1-2H3,(H,34,40)(H,35,41).

What are the key properties of methyl 4-(3,4-difluorophenyl)-3-[[4-hydroxy-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(3,4-difluorophenyl)-3-[[4-hydroxy-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 599.64 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-3-[[4-hydroxy-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 20668631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).