methyl (4S)-4-(2-butoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H21IN2O4 — CID 27101048

IUPACmethyl (4S)-4-(2-butoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCOc1ccc(I)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)OC
InChIInChI=1S/C17H21IN2O4/c1-4-5-8-24-13-7-6-11(18)9-12(13)15-14(16(21)23-3)10(2)19-17(22)20-15/h6-7,9,15H,4-5,8H2,1-3H3,(H2,19,20,22)/t15-/m0/s1
InChIKeyLIPCGBMKRAOFIW-HNNXBMFYSA-N
MW444.27 g/mol
LogP3.27
Rot. Bonds6

About methyl (4S)-4-(2-butoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-(2-butoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 27101048) has the molecular formula C17H21IN2O4 and a molecular weight of 444.27 g/mol. Its IUPAC name is methyl (4S)-4-(2-butoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(2-butoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID27101048
Molecular FormulaC17H21IN2O4
Molecular Weight444.27 g/mol
Exact Mass444.05
IUPAC Namemethyl (4S)-4-(2-butoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCOc1ccc(I)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)OC
InChIInChI=1S/C17H21IN2O4/c1-4-5-8-24-13-7-6-11(18)9-12(13)15-14(16(21)23-3)10(2)19-17(22)20-15/h6-7,9,15H,4-5,8H2,1-3H3,(H2,19,20,22)/t15-/m0/s1
InChIKeyLIPCGBMKRAOFIW-HNNXBMFYSA-N
XLogP3.27
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.27
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl (4S)-4-(2-butoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-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 (4S)-4-(2-ethoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27136407
ethyl 4-(2-butoxy-5-iodophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2978719
methyl (4S)-4-[2-[2-[2-[(4S)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98152304
butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855107
propyl (4R)-4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102810
methyl (4S)-4-[5-chloro-2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1093045
methyl (4S)-4-[2-[[2-[(4S)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98152299
2-ethoxyethyl (4R)-4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7105867
methyl 6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2867495
methyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2906910
propan-2-yl 4-(5-chloro-2-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843908
butyl (4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7451999

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(2-butoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(2-butoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 27101048) is methyl (4S)-4-(2-butoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(2-butoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(2-butoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCOc1ccc(I)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)OC.
What is the InChIKey of methyl (4S)-4-(2-butoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LIPCGBMKRAOFIW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21IN2O4/c1-4-5-8-24-13-7-6-11(18)9-12(13)15-14(16(21)23-3)10(2)19-17(22)20-15/h6-7,9,15H,4-5,8H2,1-3H3,(H2,19,20,22)/t15-/m0/s1.
What are the key properties of methyl (4S)-4-(2-butoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-(2-butoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 444.27 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(2-butoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 27101048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).