ethyl (6R)-6-(2,3-dimethoxyphenyl)-3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C21H29N3O6 — CID 93138867

IUPACethyl (6R)-6-(2,3-dimethoxyphenyl)-3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCOCC2)N(C)C(=O)N[C@@H]1c1cccc(OC)c1OC
InChIInChI=1S/C21H29N3O6/c1-5-30-20(25)17-15(13-24-9-11-29-12-10-24)23(2)21(26)22-18(17)14-7-6-8-16(27-3)19(14)28-4/h6-8,18H,5,9-13H2,1-4H3,(H,22,26)/t18-/m1/s1
InChIKeyAXFDULUMQHHCTP-GOSISDBHSA-N
MW419.48 g/mol
LogP1.55
Rot. Bonds7

About ethyl (6R)-6-(2,3-dimethoxyphenyl)-3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-6-(2,3-dimethoxyphenyl)-3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93138867) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is ethyl (6R)-6-(2,3-dimethoxyphenyl)-3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-(2,3-dimethoxyphenyl)-3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93138867
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Nameethyl (6R)-6-(2,3-dimethoxyphenyl)-3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCOCC2)N(C)C(=O)N[C@@H]1c1cccc(OC)c1OC
InChIInChI=1S/C21H29N3O6/c1-5-30-20(25)17-15(13-24-9-11-29-12-10-24)23(2)21(26)22-18(17)14-7-6-8-16(27-3)19(14)28-4/h6-8,18H,5,9-13H2,1-4H3,(H,22,26)/t18-/m1/s1
InChIKeyAXFDULUMQHHCTP-GOSISDBHSA-N
XLogP1.55
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (6S)-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93143456
ethyl (6R)-4-[[(3R)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98174578
ethyl 6-(2,3-dimethoxyphenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821454
ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92665283
ethyl 3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 42821585
ethyl 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821410
ethyl (6R)-3-methyl-4-(morpholin-4-ylmethyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7354124
ethyl (6R)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93144897
ethyl (6S)-6-(2,3-dimethoxyphenyl)-4-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 100886276
ethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 818245
ethyl (6R)-6-(2,3-dichlorophenyl)-3-ethyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139023
ethyl 6-(2-chlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821543

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-(2,3-dimethoxyphenyl)-3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-6-(2,3-dimethoxyphenyl)-3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93138867) is ethyl (6R)-6-(2,3-dimethoxyphenyl)-3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-6-(2,3-dimethoxyphenyl)-3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-6-(2,3-dimethoxyphenyl)-3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCOCC2)N(C)C(=O)N[C@@H]1c1cccc(OC)c1OC.
What is the InChIKey of ethyl (6R)-6-(2,3-dimethoxyphenyl)-3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is AXFDULUMQHHCTP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-5-30-20(25)17-15(13-24-9-11-29-12-10-24)23(2)21(26)22-18(17)14-7-6-8-16(27-3)19(14)28-4/h6-8,18H,5,9-13H2,1-4H3,(H,22,26)/t18-/m1/s1.
What are the key properties of ethyl (6R)-6-(2,3-dimethoxyphenyl)-3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-6-(2,3-dimethoxyphenyl)-3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-(2,3-dimethoxyphenyl)-3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93138867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).