1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-3,3-dimethyl-1-pyridin-3-ylurea

C22H23ClN4O2 — CID 67611073

IUPAC1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-3,3-dimethyl-1-pyridin-3-ylurea
SMILESCc1cc(CN(C(=O)N(C)C)c2cccnc2)n(C)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O2/c1-15-12-19(14-27(22(29)25(2)3)18-6-5-11-24-13-18)26(4)20(15)21(28)16-7-9-17(23)10-8-16/h5-13H,14H2,1-4H3
InChIKeyQTCXFCQXVHYSOQ-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.30
Rot. Bonds5

About 1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-3,3-dimethyl-1-pyridin-3-ylurea

1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-3,3-dimethyl-1-pyridin-3-ylurea (PubChem CID 67611073) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-3,3-dimethyl-1-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-3,3-dimethyl-1-pyridin-3-ylurea
PubChem CID67611073
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-3,3-dimethyl-1-pyridin-3-ylurea
SMILESCc1cc(CN(C(=O)N(C)C)c2cccnc2)n(C)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O2/c1-15-12-19(14-27(22(29)25(2)3)18-6-5-11-24-13-18)26(4)20(15)21(28)16-7-9-17(23)10-8-16/h5-13H,14H2,1-4H3
InChIKeyQTCXFCQXVHYSOQ-UHFFFAOYSA-N
XLogP4.30
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-3,3-dimethyl-1-pyridin-3-ylurea with MolForge

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Related Compounds

5-(4-chlorobenzoyl)-N,1,4-trimethyl-N-pyridin-3-ylpyrrole-2-carboxamide
CID 67611102
1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1,3-diphenylurea
CID 67611339
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate
CID 67900085
(4-chlorophenyl)-[5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrol-2-yl]methanone
CID 15870201
3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 67724071
6-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-2-(2-chloroethyl)pyridazin-3-one
CID 67722309
1,1-dimethyl-3-(3-methylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 110360355
1-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-3-hydroxy-2-pyridin-3-ylpropane-2-sulfonamide
CID 67611632
[5-[(2-chlorophenyl)methyl]-1,3-dimethylpyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 173254979
4-[acetyl(methyl)amino]-N-ethyl-N-pyridin-3-ylbenzamide
CID 59607196
(2S)-2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 70468981
2-[4-(4-chlorobenzoyl)phenoxy]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 87002083

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-3,3-dimethyl-1-pyridin-3-ylurea?
The IUPAC name of 1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-3,3-dimethyl-1-pyridin-3-ylurea (CID 67611073) is 1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-3,3-dimethyl-1-pyridin-3-ylurea.
What is the SMILES notation for 1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-3,3-dimethyl-1-pyridin-3-ylurea?
The canonical SMILES for 1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-3,3-dimethyl-1-pyridin-3-ylurea is Cc1cc(CN(C(=O)N(C)C)c2cccnc2)n(C)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-3,3-dimethyl-1-pyridin-3-ylurea?
The InChIKey is QTCXFCQXVHYSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-15-12-19(14-27(22(29)25(2)3)18-6-5-11-24-13-18)26(4)20(15)21(28)16-7-9-17(23)10-8-16/h5-13H,14H2,1-4H3.
What are the key properties of 1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-3,3-dimethyl-1-pyridin-3-ylurea?
1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-3,3-dimethyl-1-pyridin-3-ylurea has a molecular weight of 410.91 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-3,3-dimethyl-1-pyridin-3-ylurea is sourced from PubChem (CID 67611073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).