ethyl (6S)-3-butyl-2-oxo-4-phenyl-6-[3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate

C33H35N3O4 — CID 98401369

IUPACethyl (6S)-3-butyl-2-oxo-4-phenyl-6-[3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)N[C@@H](c2cccc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2)C(C(=O)OCC)=C1c1ccccc1
InChIInChI=1S/C33H35N3O4/c1-3-5-19-36-30(23-15-10-7-11-16-23)28(32(38)40-4-2)29(35-33(36)39)24-17-12-18-25(20-24)34-31(37)27-21-26(27)22-13-8-6-9-14-22/h6-18,20,26-27,29H,3-5,19,21H2,1-2H3,(H,34,37)(H,35,39)/t26-,27+,29-/m0/s1
InChIKeyLVVKKMVMVWJJKM-GKRYNVPLSA-N
MW537.66 g/mol
LogP6.27
Rot. Bonds10

About ethyl (6S)-3-butyl-2-oxo-4-phenyl-6-[3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-3-butyl-2-oxo-4-phenyl-6-[3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98401369) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is ethyl (6S)-3-butyl-2-oxo-4-phenyl-6-[3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-3-butyl-2-oxo-4-phenyl-6-[3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID98401369
Molecular FormulaC33H35N3O4
Molecular Weight537.66 g/mol
Exact Mass537.26
IUPAC Nameethyl (6S)-3-butyl-2-oxo-4-phenyl-6-[3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)N[C@@H](c2cccc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2)C(C(=O)OCC)=C1c1ccccc1
InChIInChI=1S/C33H35N3O4/c1-3-5-19-36-30(23-15-10-7-11-16-23)28(32(38)40-4-2)29(35-33(36)39)24-17-12-18-25(20-24)34-31(37)27-21-26(27)22-13-8-6-9-14-22/h6-18,20,26-27,29H,3-5,19,21H2,1-2H3,(H,34,37)(H,35,39)/t26-,27+,29-/m0/s1
InChIKeyLVVKKMVMVWJJKM-GKRYNVPLSA-N
XLogP6.27
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (6S)-3-butyl-2-oxo-4-phenyl-6-[3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661168
ethyl (6S)-3-butyl-6-[3-(butylcarbamoylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92958154
ethyl 3-butyl-6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661188
ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661630
ethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756598
ethyl 3-butyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661189
ethyl 3-butyl-6-[3-(naphthalene-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661204
ethyl 3-butyl-6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 3943964
ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(2-phenylbutanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661195
ethyl (6R)-6-[3-(1-adamantylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 98411001
ethyl 3-butyl-6-[3-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661200
ethyl (6R)-3-butyl-6-[3-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 98411054

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-3-butyl-2-oxo-4-phenyl-6-[3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-3-butyl-2-oxo-4-phenyl-6-[3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 98401369) is ethyl (6S)-3-butyl-2-oxo-4-phenyl-6-[3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-3-butyl-2-oxo-4-phenyl-6-[3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-3-butyl-2-oxo-4-phenyl-6-[3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)N[C@@H](c2cccc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2)C(C(=O)OCC)=C1c1ccccc1.
What is the InChIKey of ethyl (6S)-3-butyl-2-oxo-4-phenyl-6-[3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is LVVKKMVMVWJJKM-GKRYNVPLSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-3-5-19-36-30(23-15-10-7-11-16-23)28(32(38)40-4-2)29(35-33(36)39)24-17-12-18-25(20-24)34-31(37)27-21-26(27)22-13-8-6-9-14-22/h6-18,20,26-27,29H,3-5,19,21H2,1-2H3,(H,34,37)(H,35,39)/t26-,27+,29-/m0/s1.
What are the key properties of ethyl (6S)-3-butyl-2-oxo-4-phenyl-6-[3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-3-butyl-2-oxo-4-phenyl-6-[3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 537.66 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-3-butyl-2-oxo-4-phenyl-6-[3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98401369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).