ethyl (6R)-6-(4-tert-butylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C27H40N4O4 — CID 98626006

IUPACethyl (6R)-6-(4-tert-butylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)CC)[C@H](C)C2)N(C)C(=O)N[C@@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H40N4O4/c1-8-22(32)31-15-14-30(16-18(31)3)17-21-23(25(33)35-9-2)24(28-26(34)29(21)7)19-10-12-20(13-11-19)27(4,5)6/h10-13,18,24H,8-9,14-17H2,1-7H3,(H,28,34)/t18-,24-/m1/s1
InChIKeyDNLUPWCQSCMMCF-HOYKHHGWSA-N
MW484.64 g/mol
LogP3.44
Rot. Bonds6

About ethyl (6R)-6-(4-tert-butylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-6-(4-tert-butylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98626006) has the molecular formula C27H40N4O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is ethyl (6R)-6-(4-tert-butylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-(4-tert-butylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID98626006
Molecular FormulaC27H40N4O4
Molecular Weight484.64 g/mol
Exact Mass484.30
IUPAC Nameethyl (6R)-6-(4-tert-butylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)CC)[C@H](C)C2)N(C)C(=O)N[C@@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H40N4O4/c1-8-22(32)31-15-14-30(16-18(31)3)17-21-23(25(33)35-9-2)24(28-26(34)29(21)7)19-10-12-20(13-11-19)27(4,5)6/h10-13,18,24H,8-9,14-17H2,1-7H3,(H,28,34)/t18-,24-/m1/s1
InChIKeyDNLUPWCQSCMMCF-HOYKHHGWSA-N
XLogP3.44
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (6R)-6-(4-tert-butylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (6R)-6-(4-chlorophenyl)-4-[[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140199
ethyl (6S)-6-(3-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140258
ethyl (6S)-4-[[(3R)-4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]methyl]-6-(4-tert-butylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98174520
ethyl (6S)-4-[[(3R)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139639
ethyl (6R)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139656
ethyl (6S)-4-[[(3R)-4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98292334
ethyl (6R)-4-[[(3R)-4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139521
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
ethyl (6R)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625962
ethyl (6S)-6-(4-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139520
ethyl (6R)-6-(4-chlorophenyl)-4-[[(3S)-4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625695
ethyl (6R)-4-[[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98625392

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-(4-tert-butylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-6-(4-tert-butylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 98626006) is ethyl (6R)-6-(4-tert-butylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-6-(4-tert-butylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-6-(4-tert-butylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)CC)[C@H](C)C2)N(C)C(=O)N[C@@H]1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl (6R)-6-(4-tert-butylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is DNLUPWCQSCMMCF-HOYKHHGWSA-N. The full InChI is InChI=1S/C27H40N4O4/c1-8-22(32)31-15-14-30(16-18(31)3)17-21-23(25(33)35-9-2)24(28-26(34)29(21)7)19-10-12-20(13-11-19)27(4,5)6/h10-13,18,24H,8-9,14-17H2,1-7H3,(H,28,34)/t18-,24-/m1/s1.
What are the key properties of ethyl (6R)-6-(4-tert-butylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-6-(4-tert-butylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 484.64 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-(4-tert-butylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98626006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).