1-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea

C22H27N5O2 — CID 46053542

IUPAC1-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea
SMILESCc1ccc(C)c(NC(=O)Nc2ccc(N3CCN(C(=O)C4CC4)CC3)nc2)c1
InChIInChI=1S/C22H27N5O2/c1-15-3-4-16(2)19(13-15)25-22(29)24-18-7-8-20(23-14-18)26-9-11-27(12-10-26)21(28)17-5-6-17/h3-4,7-8,13-14,17H,5-6,9-12H2,1-2H3,(H2,24,25,29)
InChIKeyXIKGZKFSJGZYGR-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.40
Rot. Bonds4

About 1-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea

1-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea (PubChem CID 46053542) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea
PubChem CID46053542
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea
SMILESCc1ccc(C)c(NC(=O)Nc2ccc(N3CCN(C(=O)C4CC4)CC3)nc2)c1
InChIInChI=1S/C22H27N5O2/c1-15-3-4-16(2)19(13-15)25-22(29)24-18-7-8-20(23-14-18)26-9-11-27(12-10-26)21(28)17-5-6-17/h3-4,7-8,13-14,17H,5-6,9-12H2,1-2H3,(H2,24,25,29)
InChIKeyXIKGZKFSJGZYGR-UHFFFAOYSA-N
XLogP3.40
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea
CID 42857231
1-(2,5-dimethylphenyl)-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]urea
CID 46054042
N-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-methylbutanamide
CID 42849978
4-[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 91059200
N-butan-2-yl-1-[5-[(2,4-dimethylphenyl)carbamoylamino]-2-pyridinyl]piperidine-4-carboxamide
CID 46397110
3-amino-N-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]butanamide
CID 119871177
1-(2,5-dimethylphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea
CID 172888669
3-amino-N-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]butanamide;dihydrochloride
CID 119871176
1-[6-[4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-3-(2-methoxy-5-methylphenyl)urea
CID 69449703
N-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119871174
(2R)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 9361176
N-butan-2-yl-1-[5-[(3,4-dimethylphenyl)carbamoylamino]-2-pyridinyl]piperidine-4-carboxamide
CID 50842392

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea?
The IUPAC name of 1-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea (CID 46053542) is 1-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea?
The canonical SMILES for 1-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea is Cc1ccc(C)c(NC(=O)Nc2ccc(N3CCN(C(=O)C4CC4)CC3)nc2)c1.
What is the InChIKey of 1-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea?
The InChIKey is XIKGZKFSJGZYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15-3-4-16(2)19(13-15)25-22(29)24-18-7-8-20(23-14-18)26-9-11-27(12-10-26)21(28)17-5-6-17/h3-4,7-8,13-14,17H,5-6,9-12H2,1-2H3,(H2,24,25,29).
What are the key properties of 1-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea?
1-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea has a molecular weight of 393.49 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea is sourced from PubChem (CID 46053542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).