3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,1-dimethylurea

C21H30N4O — CID 69446296

IUPAC3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,1-dimethylurea
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2NC(=O)N(C)C)cc1
InChIInChI=1S/C21H30N4O/c1-13(2)11-18-17(12-22)19(16-9-7-14(3)8-10-16)20(15(4)23-18)24-21(26)25(5)6/h7-10,13H,11-12,22H2,1-6H3,(H,24,26)
InChIKeyYTQWFVLNAGDVOO-UHFFFAOYSA-N
MW354.50 g/mol
LogP4.12
Rot. Bonds5

About 3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,1-dimethylurea

3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,1-dimethylurea (PubChem CID 69446296) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,1-dimethylurea
PubChem CID69446296
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,1-dimethylurea
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2NC(=O)N(C)C)cc1
InChIInChI=1S/C21H30N4O/c1-13(2)11-18-17(12-22)19(16-9-7-14(3)8-10-16)20(15(4)23-18)24-21(26)25(5)6/h7-10,13H,11-12,22H2,1-6H3,(H,24,26)
InChIKeyYTQWFVLNAGDVOO-UHFFFAOYSA-N
XLogP4.12
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,1-dimethylurea with MolForge

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Related Compounds

N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-2,5-dimethylfuran-3-carboxamide
CID 69444483
[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]urea
CID 174512378
N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]cyclohexanecarboxamide
CID 69444575
N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]furan-2-carboxamide
CID 69443877
N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 69443335
N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methanesulfonamide;dihydrochloride
CID 69449207
[5-(carbamoylamino)-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
CID 69446209
4-N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]benzene-1,4-dicarboxamide;dihydrochloride
CID 174512400
3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid
CID 174497406
N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]pyridine-2-carboxamide
CID 150292901
2-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid;dihydrochloride
CID 174497476
5-(aminomethyl)-4-(4-methoxyphenyl)-2-methyl-6-(2-methylpropyl)pyridine-3-carboxylic acid
CID 69447085

Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,1-dimethylurea?
The IUPAC name of 3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,1-dimethylurea (CID 69446296) is 3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,1-dimethylurea?
The canonical SMILES for 3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,1-dimethylurea is Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2NC(=O)N(C)C)cc1.
What is the InChIKey of 3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,1-dimethylurea?
The InChIKey is YTQWFVLNAGDVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-13(2)11-18-17(12-22)19(16-9-7-14(3)8-10-16)20(15(4)23-18)24-21(26)25(5)6/h7-10,13H,11-12,22H2,1-6H3,(H,24,26).
What are the key properties of 3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,1-dimethylurea?
3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,1-dimethylurea has a molecular weight of 354.50 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,1-dimethylurea is sourced from PubChem (CID 69446296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).