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

C30H35F2N5O6 — CID 70240976

IUPACmethyl (4S)-4-(3,4-difluorophenyl)-3-[[1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-2-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NC2CCCN2C2CCC(O)(c3ccccn3)CC2)C(=O)N1
InChIInChI=1S/C30H35F2N5O6/c1-42-17-22-25(27(38)43-2)26(18-8-9-20(31)21(32)16-18)37(28(39)34-22)29(40)35-24-7-5-15-36(24)19-10-12-30(41,13-11-19)23-6-3-4-14-33-23/h3-4,6,8-9,14,16,19,24,26,41H,5,7,10-13,15,17H2,1-2H3,(H,34,39)(H,35,40)/t19?,24?,26-,30?/m0/s1
InChIKeyCMYXYVYIKRVKCC-XFRLODGASA-N
MW599.64 g/mol
LogP3.46
Rot. Bonds7

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

methyl (4S)-4-(3,4-difluorophenyl)-3-[[1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-2-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 70240976) has the molecular formula C30H35F2N5O6 and a molecular weight of 599.64 g/mol. Its IUPAC name is methyl (4S)-4-(3,4-difluorophenyl)-3-[[1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-2-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(3,4-difluorophenyl)-3-[[1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-2-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID70240976
Molecular FormulaC30H35F2N5O6
Molecular Weight599.64 g/mol
Exact Mass599.26
IUPAC Namemethyl (4S)-4-(3,4-difluorophenyl)-3-[[1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-2-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NC2CCCN2C2CCC(O)(c3ccccn3)CC2)C(=O)N1
InChIInChI=1S/C30H35F2N5O6/c1-42-17-22-25(27(38)43-2)26(18-8-9-20(31)21(32)16-18)37(28(39)34-22)29(40)35-24-7-5-15-36(24)19-10-12-30(41,13-11-19)23-6-3-4-14-33-23/h3-4,6,8-9,14,16,19,24,26,41H,5,7,10-13,15,17H2,1-2H3,(H,34,39)(H,35,40)/t19?,24?,26-,30?/m0/s1
InChIKeyCMYXYVYIKRVKCC-XFRLODGASA-N
XLogP3.46
TPSA133.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.64
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(3,4-difluorophenyl)-3-[[1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-2-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(3,4-difluorophenyl)-3-[[1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-2-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 70240976) is methyl (4S)-4-(3,4-difluorophenyl)-3-[[1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-2-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(3,4-difluorophenyl)-3-[[1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-2-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(3,4-difluorophenyl)-3-[[1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-2-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NC2CCCN2C2CCC(O)(c3ccccn3)CC2)C(=O)N1.
What is the InChIKey of methyl (4S)-4-(3,4-difluorophenyl)-3-[[1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-2-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is CMYXYVYIKRVKCC-XFRLODGASA-N. The full InChI is InChI=1S/C30H35F2N5O6/c1-42-17-22-25(27(38)43-2)26(18-8-9-20(31)21(32)16-18)37(28(39)34-22)29(40)35-24-7-5-15-36(24)19-10-12-30(41,13-11-19)23-6-3-4-14-33-23/h3-4,6,8-9,14,16,19,24,26,41H,5,7,10-13,15,17H2,1-2H3,(H,34,39)(H,35,40)/t19?,24?,26-,30?/m0/s1.
What are the key properties of methyl (4S)-4-(3,4-difluorophenyl)-3-[[1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-2-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl (4S)-4-(3,4-difluorophenyl)-3-[[1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-2-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 599.64 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(3,4-difluorophenyl)-3-[[1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-2-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 70240976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).