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

C20H25Cl2N3O4 — CID 93139023

IUPACethyl (6R)-6-(2,3-dichlorophenyl)-3-ethyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCOCC2)N(CC)C(=O)N[C@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C20H25Cl2N3O4/c1-3-25-15(12-24-8-10-28-11-9-24)16(19(26)29-4-2)18(23-20(25)27)13-6-5-7-14(21)17(13)22/h5-7,18H,3-4,8-12H2,1-2H3,(H,23,27)/t18-/m0/s1
InChIKeyXNZFIOYBBOVJHK-SFHVURJKSA-N
MW442.34 g/mol
LogP3.23
Rot. Bonds6

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

ethyl (6R)-6-(2,3-dichlorophenyl)-3-ethyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139023) has the molecular formula C20H25Cl2N3O4 and a molecular weight of 442.34 g/mol. Its IUPAC name is ethyl (6R)-6-(2,3-dichlorophenyl)-3-ethyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-(2,3-dichlorophenyl)-3-ethyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93139023
Molecular FormulaC20H25Cl2N3O4
Molecular Weight442.34 g/mol
Exact Mass441.12
IUPAC Nameethyl (6R)-6-(2,3-dichlorophenyl)-3-ethyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCOCC2)N(CC)C(=O)N[C@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C20H25Cl2N3O4/c1-3-25-15(12-24-8-10-28-11-9-24)16(19(26)29-4-2)18(23-20(25)27)13-6-5-7-14(21)17(13)22/h5-7,18H,3-4,8-12H2,1-2H3,(H,23,27)/t18-/m0/s1
InChIKeyXNZFIOYBBOVJHK-SFHVURJKSA-N
XLogP3.23
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (6R)-6-(2,3-dichlorophenyl)-4-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139025
ethyl (6S)-4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93144161
ethyl (6R)-6-(3-chlorophenyl)-3-ethyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93089020
ethyl 6-(2,3-dichlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17442417
ethyl 6-(2,3-dichlorophenyl)-3-ethyl-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42823417
ethyl (6S)-4-[[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98626179
ethyl 6-(2,3-dichlorophenyl)-3-methyl-2-oxo-4-(piperazin-1-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42821327
ethyl (6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93138899
ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822782
ethyl (6S)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142238
ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 5149437
ethyl (6R)-4-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129423132

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-(2,3-dichlorophenyl)-3-ethyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-6-(2,3-dichlorophenyl)-3-ethyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93139023) is ethyl (6R)-6-(2,3-dichlorophenyl)-3-ethyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-6-(2,3-dichlorophenyl)-3-ethyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-6-(2,3-dichlorophenyl)-3-ethyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCOCC2)N(CC)C(=O)N[C@H]1c1cccc(Cl)c1Cl.
What is the InChIKey of ethyl (6R)-6-(2,3-dichlorophenyl)-3-ethyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is XNZFIOYBBOVJHK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25Cl2N3O4/c1-3-25-15(12-24-8-10-28-11-9-24)16(19(26)29-4-2)18(23-20(25)27)13-6-5-7-14(21)17(13)22/h5-7,18H,3-4,8-12H2,1-2H3,(H,23,27)/t18-/m0/s1.
What are the key properties of ethyl (6R)-6-(2,3-dichlorophenyl)-3-ethyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-6-(2,3-dichlorophenyl)-3-ethyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 442.34 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-(2,3-dichlorophenyl)-3-ethyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).