ethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate

C27H39N3O5 — CID 93138928

IUPACethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)N(CC)C(=O)N[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C27H39N3O5/c1-6-30-22(17-29-15-9-10-21(16-29)25(31)34-7-2)23(26(32)35-8-3)24(28-27(30)33)20-13-11-19(12-14-20)18(4)5/h11-14,18,21,24H,6-10,15-17H2,1-5H3,(H,28,33)/t21-,24+/m0/s1
InChIKeyMVKSTUUOBBQJRN-XUZZJYLKSA-N
MW485.63 g/mol
LogP3.99
Rot. Bonds9

About ethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93138928) has the molecular formula C27H39N3O5 and a molecular weight of 485.63 g/mol. Its IUPAC name is ethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93138928
Molecular FormulaC27H39N3O5
Molecular Weight485.63 g/mol
Exact Mass485.29
IUPAC Nameethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)N(CC)C(=O)N[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C27H39N3O5/c1-6-30-22(17-29-15-9-10-21(16-29)25(31)34-7-2)23(26(32)35-8-3)24(28-27(30)33)20-13-11-19(12-14-20)18(4)5/h11-14,18,21,24H,6-10,15-17H2,1-5H3,(H,28,33)/t21-,24+/m0/s1
InChIKeyMVKSTUUOBBQJRN-XUZZJYLKSA-N
XLogP3.99
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-methyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 98625317
ethyl 4-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42823080
ethyl 3-ethyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42823069
ethyl 3-ethyl-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42823083
ethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42821477
ethyl 3-ethyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42823078
ethyl 3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823144
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 (6R)-3-ethyl-6-(4-methoxyphenyl)-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625999
ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93143551
ethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-6-(2-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 98625372
ethyl (6R)-3-ethyl-4-[[(3R)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98388379

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate (CID 93138928) is ethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)N(CC)C(=O)N[C@@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is MVKSTUUOBBQJRN-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H39N3O5/c1-6-30-22(17-29-15-9-10-21(16-29)25(31)34-7-2)23(26(32)35-8-3)24(28-27(30)33)20-13-11-19(12-14-20)18(4)5/h11-14,18,21,24H,6-10,15-17H2,1-5H3,(H,28,33)/t21-,24+/m0/s1.
What are the key properties of ethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93138928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).