1-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea

C21H23N5O — CID 3947512

IUPAC1-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1ccc(-n2c(C)cc(C=NNC(=O)Nc3ccccc3C)c2C)nc1
InChIInChI=1S/C21H23N5O/c1-14-9-10-20(22-12-14)26-16(3)11-18(17(26)4)13-23-25-21(27)24-19-8-6-5-7-15(19)2/h5-13H,1-4H3,(H2,24,25,27)
InChIKeyTVIPQUOZTRTYST-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.26
Rot. Bonds4

About 1-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea

1-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 3947512) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
PubChem CID3947512
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name1-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1ccc(-n2c(C)cc(C=NNC(=O)Nc3ccccc3C)c2C)nc1
InChIInChI=1S/C21H23N5O/c1-14-9-10-20(22-12-14)26-16(3)11-18(17(26)4)13-23-25-21(27)24-19-8-6-5-7-15(19)2/h5-13H,1-4H3,(H2,24,25,27)
InChIKeyTVIPQUOZTRTYST-UHFFFAOYSA-N
XLogP4.26
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3980909
1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3386870
1-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4012658
N-[(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126256927
1-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3486460
1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 5021371
1-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4541660
1-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3361150
1-(2-methylphenyl)-3-[(E)-(4-methylphenyl)methylideneamino]urea
CID 118673276
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 94837211
1-(2-methylphenyl)-3-[(Z)-(3-methylphenyl)methylideneamino]urea
CID 5420606
N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]pyridine-4-carboxamide
CID 126252152

Frequently Asked Questions

What is the IUPAC name of 1-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea (CID 3947512) is 1-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea is Cc1ccc(-n2c(C)cc(C=NNC(=O)Nc3ccccc3C)c2C)nc1.
What is the InChIKey of 1-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is TVIPQUOZTRTYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-14-9-10-20(22-12-14)26-16(3)11-18(17(26)4)13-23-25-21(27)24-19-8-6-5-7-15(19)2/h5-13H,1-4H3,(H2,24,25,27).
What are the key properties of 1-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea?
1-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 361.45 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 3947512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).