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

C30H35F2N5O5 — CID 59960379

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

methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 59960379) has the molecular formula C30H35F2N5O5 and a molecular weight of 583.64 g/mol. Its IUPAC name is methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 59960379
• Molecular Formula: C30H35F2N5O5
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.26
• IUPAC Name: methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NC2CCN(C3CCC(c4ccccn4)CC3)C2)C(=O)N1
• InChI: InChI=1S/C30H35F2N5O5/c1-41-17-25-26(28(38)42-2)27(19-8-11-22(31)23(32)15-19)37(30(40)35-25)29(39)34-20-12-14-36(16-20)21-9-6-18(7-10-21)24-5-3-4-13-33-24/h3-5,8,11,13,15,18,20-21,27H,6-7,9-10,12,14,16-17H2,1-2H3,(H,34,39)(H,35,40)/t18?,20?,21?,27-/m0/s1
• InChIKey: VVBWYTRFMGKUQY-FOSGAJOESA-N
• XLogP: 4.01
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,4-dihydropyrimidine-5-carboxylate (CID 59960379) is methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,4-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NC2CCN(C3CCC(c4ccccn4)CC3)C2)C(=O)N1.

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

The InChIKey is VVBWYTRFMGKUQY-FOSGAJOESA-N. The full InChI is InChI=1S/C30H35F2N5O5/c1-41-17-25-26(28(38)42-2)27(19-8-11-22(31)23(32)15-19)37(30(40)35-25)29(39)34-20-12-14-36(16-20)21-9-6-18(7-10-21)24-5-3-4-13-33-24/h3-5,8,11,13,15,18,20-21,27H,6-7,9-10,12,14,16-17H2,1-2H3,(H,34,39)(H,35,40)/t18?,20?,21?,27-/m0/s1.

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

methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 583.64 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 59960379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).