methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]piperidin-3-yl]methylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C33H38F2N6O5 — CID 54475445

IUPACmethyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]piperidin-3-yl]methylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCC2CCCN(C3CCN(c4ccccc4C#N)CC3)C2)C(=O)N1
InChIInChI=1S/C33H38F2N6O5/c1-45-20-27-29(31(42)46-2)30(22-9-10-25(34)26(35)16-22)41(33(44)38-27)32(43)37-18-21-6-5-13-40(19-21)24-11-14-39(15-12-24)28-8-4-3-7-23(28)17-36/h3-4,7-10,16,21,24,30H,5-6,11-15,18-20H2,1-2H3,(H,37,43)(H,38,44)
InChIKeyXLFYMMFKXXXJIP-UHFFFAOYSA-N
MW636.70 g/mol
LogP4.07
Rot. Bonds8

About methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]piperidin-3-yl]methylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]piperidin-3-yl]methylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 54475445) has the molecular formula C33H38F2N6O5 and a molecular weight of 636.70 g/mol. Its IUPAC name is methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]piperidin-3-yl]methylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]piperidin-3-yl]methylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID54475445
Molecular FormulaC33H38F2N6O5
Molecular Weight636.70 g/mol
Exact Mass636.29
IUPAC Namemethyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]piperidin-3-yl]methylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCC2CCCN(C3CCN(c4ccccc4C#N)CC3)C2)C(=O)N1
InChIInChI=1S/C33H38F2N6O5/c1-45-20-27-29(31(42)46-2)30(22-9-10-25(34)26(35)16-22)41(33(44)38-27)32(43)37-18-21-6-5-13-40(19-21)24-11-14-39(15-12-24)28-8-4-3-7-23(28)17-36/h3-4,7-10,16,21,24,30H,5-6,11-15,18-20H2,1-2H3,(H,37,43)(H,38,44)
InChIKeyXLFYMMFKXXXJIP-UHFFFAOYSA-N
XLogP4.07
TPSA127.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.70
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]piperidin-3-yl]methylcarbamoyl]-4-(3,4-difluorophenyl)-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

Related Compounds

methyl 3-[2-[[1-(2-cyanophenyl)pyrrolidin-3-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 18727015
3-[2-[[1-(2-cyanophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 22615369
methyl (4S)-3-[2-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 59885555
methyl 3-[2-[[1-(2-aminophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 18727007
(4S)-N-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 54223726
3-[2-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 22615368
methyl 4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 54402793
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
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
methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-ethoxycarbonylphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 15463424
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]piperidin-3-yl]methylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]piperidin-3-yl]methylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 54475445) is methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]piperidin-3-yl]methylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]piperidin-3-yl]methylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]piperidin-3-yl]methylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCC2CCCN(C3CCN(c4ccccc4C#N)CC3)C2)C(=O)N1.
What is the InChIKey of methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]piperidin-3-yl]methylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is XLFYMMFKXXXJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N6O5/c1-45-20-27-29(31(42)46-2)30(22-9-10-25(34)26(35)16-22)41(33(44)38-27)32(43)37-18-21-6-5-13-40(19-21)24-11-14-39(15-12-24)28-8-4-3-7-23(28)17-36/h3-4,7-10,16,21,24,30H,5-6,11-15,18-20H2,1-2H3,(H,37,43)(H,38,44).
What are the key properties of methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]piperidin-3-yl]methylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]piperidin-3-yl]methylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 636.70 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[1-(2-cyanophenyl)piperidin-4-yl]piperidin-3-yl]methylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 54475445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).