ethyl (6R)-4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C25H31N7O5 — CID 26434079

IUPACethyl (6R)-4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC1=C(C(=O)OCC)[C@@H](c2ccccc2)NC(=O)N1C
InChIInChI=1S/C25H31N7O5/c1-6-13-26-23-28-20-19(21(33)31(5)25(36)30(20)4)32(23)14-16-17(22(34)37-7-2)18(27-24(35)29(16)3)15-11-9-8-10-12-15/h8-12,18H,6-7,13-14H2,1-5H3,(H,26,28)(H,27,35)/t18-/m1/s1
InChIKeySNCKPKINIHDDJM-GOSISDBHSA-N
MW509.57 g/mol
LogP1.47
Rot. Bonds8

About ethyl (6R)-4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 26434079) has the molecular formula C25H31N7O5 and a molecular weight of 509.57 g/mol. Its IUPAC name is ethyl (6R)-4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID26434079
Molecular FormulaC25H31N7O5
Molecular Weight509.57 g/mol
Exact Mass509.24
IUPAC Nameethyl (6R)-4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC1=C(C(=O)OCC)[C@@H](c2ccccc2)NC(=O)N1C
InChIInChI=1S/C25H31N7O5/c1-6-13-26-23-28-20-19(21(33)31(5)25(36)30(20)4)32(23)14-16-17(22(34)37-7-2)18(27-24(35)29(16)3)15-11-9-8-10-12-15/h8-12,18H,6-7,13-14H2,1-5H3,(H,26,28)(H,27,35)/t18-/m1/s1
InChIKeySNCKPKINIHDDJM-GOSISDBHSA-N
XLogP1.47
TPSA132.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl (6R)-4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71813902
ethyl (6S)-4-[(2-bromo-4,5-diphenylimidazol-1-yl)methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 98083746
ethyl (6R)-4-(diethylaminomethyl)-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 671870
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139700
ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139897
ethyl (6S)-3-methyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 129422575
1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)purine-2,6-dione
CID 16802673
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methylbutanamide
CID 44753512
ethyl (6S)-3-methyl-4-[[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 124775253
7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide
CID 43814386

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 26434079) is ethyl (6R)-4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC1=C(C(=O)OCC)[C@@H](c2ccccc2)NC(=O)N1C.
What is the InChIKey of ethyl (6R)-4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is SNCKPKINIHDDJM-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31N7O5/c1-6-13-26-23-28-20-19(21(33)31(5)25(36)30(20)4)32(23)14-16-17(22(34)37-7-2)18(27-24(35)29(16)3)15-11-9-8-10-12-15/h8-12,18H,6-7,13-14H2,1-5H3,(H,26,28)(H,27,35)/t18-/m1/s1.
What are the key properties of ethyl (6R)-4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 509.57 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 26434079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).