1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea

C22H27Cl2N5O3 — CID 58679157

IUPAC1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(Cl)c2Cl)[nH]1
InChIInChI=1S/C22H27Cl2N5O3/c1-21(2,3)15-11-12(18(30)29-10-9-25-19(31)22(29,4)5)17(27-15)28-20(32)26-14-8-6-7-13(23)16(14)24/h6-8,11,27H,9-10H2,1-5H3,(H,25,31)(H2,26,28,32)
InChIKeyYYRMGKSTFBREDR-UHFFFAOYSA-N
MW480.40 g/mol
LogP4.61
Rot. Bonds3

About 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea (PubChem CID 58679157) has the molecular formula C22H27Cl2N5O3 and a molecular weight of 480.40 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea
PubChem CID58679157
Molecular FormulaC22H27Cl2N5O3
Molecular Weight480.40 g/mol
Exact Mass479.15
IUPAC Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(Cl)c2Cl)[nH]1
InChIInChI=1S/C22H27Cl2N5O3/c1-21(2,3)15-11-12(18(30)29-10-9-25-19(31)22(29,4)5)17(27-15)28-20(32)26-14-8-6-7-13(23)16(14)24/h6-8,11,27H,9-10H2,1-5H3,(H,25,31)(H2,26,28,32)
InChIKeyYYRMGKSTFBREDR-UHFFFAOYSA-N
XLogP4.61
TPSA106.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-Chloro-6-(4-{[(3,4-Dichloro-5-Methyl-1h-Pyrrol-2-Yl)carbonyl]amino}piperidin-1-Yl)pyridine-4-Carboxamide
CID 11212591
5-tert-Butyl-3-[3-(2,3-dichloro-phenyl)-ureido]-1H-pyrrole-2-carboxylic acid methylamide
CID 18322353
N-(3-(4-(2,3-dichlorophenyl)piperazin-1-yl)propyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45109862
N-(2-(4-(2,3-dichlorophenyl)piperazin-1-yl)ethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45279218
5-tert-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide;hydrochloride
CID 49863565
l-N-(3-(4-(2,3-dichlorophenyl)piperazin-1-yl)propyl)-1,2-dimethyl-1H-pyrrole-3-carboxamide
CID 49863567
2-Chloro-6-(4-{[(4-chloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)isonicotinamide
CID 57401240
6-(4-chlorophenyl)-3-(2-(4-(2-chlorophenyl)piperazin-1-yl)ethyl)-1H-pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione
CID 11698732
3-(2-(4-(2-chlorophenyl)piperazin-1-yl)ethyl)-6-phenyl-1H-pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione
CID 44405965
6-(2-chlorophenyl)-3-(2-(4-(2-chlorophenyl)piperazin-1-yl)ethyl)-1H-pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione
CID 44405985
3-[2-[4-(2-chlorophenyl)-1-piperazinyl]ethyl]-6-(4-methylphenyl)-1H-pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione
CID 44406003
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide;hydrochloride
CID 46880354

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea?
The IUPAC name of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea (CID 58679157) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea is CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(Cl)c2Cl)[nH]1.
What is the InChIKey of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea?
The InChIKey is YYRMGKSTFBREDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N5O3/c1-21(2,3)15-11-12(18(30)29-10-9-25-19(31)22(29,4)5)17(27-15)28-20(32)26-14-8-6-7-13(23)16(14)24/h6-8,11,27H,9-10H2,1-5H3,(H,25,31)(H2,26,28,32).
What are the key properties of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea?
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 480.40 g/mol, XLogP of 4.61, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 58679157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).