methyl N-[6-(2,4-diiodophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate

C12H13I2N3O2 — CID 20546255

IUPACmethyl N-[6-(2,4-diiodophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate
SMILESCOC(=O)NC1=NCCC(c2ccc(I)cc2I)N1
InChIInChI=1S/C12H13I2N3O2/c1-19-12(18)17-11-15-5-4-10(16-11)8-3-2-7(13)6-9(8)14/h2-3,6,10H,4-5H2,1H3,(H2,15,16,17,18)
InChIKeyWBHLAFROTAQAQJ-UHFFFAOYSA-N
MW485.06 g/mol
LogP2.64
Rot. Bonds1

About methyl N-[6-(2,4-diiodophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate

methyl N-[6-(2,4-diiodophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate (PubChem CID 20546255) has the molecular formula C12H13I2N3O2 and a molecular weight of 485.06 g/mol. Its IUPAC name is methyl N-[6-(2,4-diiodophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-(2,4-diiodophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate
PubChem CID20546255
Molecular FormulaC12H13I2N3O2
Molecular Weight485.06 g/mol
Exact Mass484.91
IUPAC Namemethyl N-[6-(2,4-diiodophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate
SMILESCOC(=O)NC1=NCCC(c2ccc(I)cc2I)N1
InChIInChI=1S/C12H13I2N3O2/c1-19-12(18)17-11-15-5-4-10(16-11)8-3-2-7(13)6-9(8)14/h2-3,6,10H,4-5H2,1H3,(H2,15,16,17,18)
InChIKeyWBHLAFROTAQAQJ-UHFFFAOYSA-N
XLogP2.64
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.06
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-[6-(2,4-diiodophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate 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

methyl N-[6-(3,5-difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate
CID 20546521
methyl N-[6-(4-methylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate
CID 54300700
methyl N-[5-(2,4-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate
CID 22756544
methyl N-[5-(2,3-dimethylphenyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate
CID 22756557
N-[(6R)-6-(5-bromo-1H-indol-3-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]acetamide
CID 163047954
N-[(6S)-6-(5-bromo-1H-indol-3-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]acetamide
CID 163190873
methyl N-[5-(2,3-difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate
CID 20546630
methyl N-(4-chloro-2-iodophenyl)carbamate
CID 103767047
methyl 3-iodo-4-piperidin-3-ylbenzoate
CID 44828968
tert-butyl N-(6-iodo-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 70330503
methyl N-(3-iodo-4-pyridinyl)carbamate
CID 130741771
methyl 2-(3-iodoanilino)-2-oxoacetate
CID 112683075

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-(2,4-diiodophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate?
The IUPAC name of methyl N-[6-(2,4-diiodophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate (CID 20546255) is methyl N-[6-(2,4-diiodophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-(2,4-diiodophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate?
The canonical SMILES for methyl N-[6-(2,4-diiodophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate is COC(=O)NC1=NCCC(c2ccc(I)cc2I)N1.
What is the InChIKey of methyl N-[6-(2,4-diiodophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate?
The InChIKey is WBHLAFROTAQAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13I2N3O2/c1-19-12(18)17-11-15-5-4-10(16-11)8-3-2-7(13)6-9(8)14/h2-3,6,10H,4-5H2,1H3,(H2,15,16,17,18).
What are the key properties of methyl N-[6-(2,4-diiodophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate?
methyl N-[6-(2,4-diiodophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate has a molecular weight of 485.06 g/mol, XLogP of 2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-(2,4-diiodophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate is sourced from PubChem (CID 20546255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).