1,3-bis[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]urea

C13H14Cl4N4O — CID 91644544

IUPAC1,3-bis[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]urea
SMILESCn1c(CNC(=O)NCc2cc(Cl)c(Cl)n2C)cc(Cl)c1Cl
InChIInChI=1S/C13H14Cl4N4O/c1-20-7(3-9(14)11(20)16)5-18-13(22)19-6-8-4-10(15)12(17)21(8)2/h3-4H,5-6H2,1-2H3,(H2,18,19,22)
InChIKeyJECHZTKQXAERBB-UHFFFAOYSA-N
MW384.09 g/mol
LogP3.98
Rot. Bonds4

About 1,3-bis[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]urea

1,3-bis[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]urea (PubChem CID 91644544) has the molecular formula C13H14Cl4N4O and a molecular weight of 384.09 g/mol. Its IUPAC name is 1,3-bis[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]urea.

Molecular Properties

Compound Name1,3-bis[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]urea
PubChem CID91644544
Molecular FormulaC13H14Cl4N4O
Molecular Weight384.09 g/mol
Exact Mass381.99
IUPAC Name1,3-bis[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]urea
SMILESCn1c(CNC(=O)NCc2cc(Cl)c(Cl)n2C)cc(Cl)c1Cl
InChIInChI=1S/C13H14Cl4N4O/c1-20-7(3-9(14)11(20)16)5-18-13(22)19-6-8-4-10(15)12(17)21(8)2/h3-4H,5-6H2,1-2H3,(H2,18,19,22)
InChIKeyJECHZTKQXAERBB-UHFFFAOYSA-N
XLogP3.98
TPSA50.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.09
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]thietan-3-amine
CID 130622507
2-[carboxymethyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]acetic acid
CID 63650833
6-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile
CID 133380342
4,5-dichloro-1-methyl-N-(2-methylprop-2-enyl)pyrrole-2-carboxamide
CID 114618630
4,5-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-methylpyrrole-2-carboxamide
CID 65112242
3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62674269
1-(3-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]urea
CID 110473507
4,5-dichloro-N-(3-hydroxy-4-methylpentyl)-1-methylpyrrole-2-carboxamide
CID 111460726
2-(2,6-dichlorophenyl)-N-[(1,5-dimethylpyrrol-2-yl)methyl]acetamide
CID 31217635
1-[(4-chloro-3-methylphenyl)methyl]-3-methylurea
CID 131998616
2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
CID 63303931
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 43171651

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]urea?
The IUPAC name of 1,3-bis[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]urea (CID 91644544) is 1,3-bis[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]urea.
What is the SMILES notation for 1,3-bis[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]urea?
The canonical SMILES for 1,3-bis[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]urea is Cn1c(CNC(=O)NCc2cc(Cl)c(Cl)n2C)cc(Cl)c1Cl.
What is the InChIKey of 1,3-bis[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]urea?
The InChIKey is JECHZTKQXAERBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl4N4O/c1-20-7(3-9(14)11(20)16)5-18-13(22)19-6-8-4-10(15)12(17)21(8)2/h3-4H,5-6H2,1-2H3,(H2,18,19,22).
What are the key properties of 1,3-bis[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]urea?
1,3-bis[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]urea has a molecular weight of 384.09 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]urea is sourced from PubChem (CID 91644544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).