1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-methyl-2-pyridinyl)urea

C13H19N3O — CID 108914841

IUPAC1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-methyl-2-pyridinyl)urea
SMILESC/C(=C\NC(=O)Nc1ncccc1C)C(C)C
InChIInChI=1S/C13H19N3O/c1-9(2)11(4)8-15-13(17)16-12-10(3)6-5-7-14-12/h5-9H,1-4H3,(H2,14,15,16,17)/b11-8+
InChIKeyPMFKRBCZSSXGGO-DHZHZOJOSA-N
MW233.31 g/mol
LogP3.07
Rot. Bonds3

About 1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-methyl-2-pyridinyl)urea

1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-methyl-2-pyridinyl)urea (PubChem CID 108914841) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-methyl-2-pyridinyl)urea
PubChem CID108914841
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-methyl-2-pyridinyl)urea
SMILESC/C(=C\NC(=O)Nc1ncccc1C)C(C)C
InChIInChI=1S/C13H19N3O/c1-9(2)11(4)8-15-13(17)16-12-10(3)6-5-7-14-12/h5-9H,1-4H3,(H2,14,15,16,17)/b11-8+
InChIKeyPMFKRBCZSSXGGO-DHZHZOJOSA-N
XLogP3.07
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethenyl-3-(3-methyl-2-pyridinyl)urea
CID 108909309
1-[(E)-2-cyclopentylprop-1-enyl]-3-(3-methyl-2-pyridinyl)urea
CID 108914095
1-methyl-3-(3-methyl-2-pyridinyl)urea
CID 17171367
(2R)-2-hydroxy-N-(3-methyl-2-pyridinyl)propanamide
CID 130662699
2-amino-N-(3-methyl-2-pyridinyl)propanamide
CID 60731979
N-(3-methyl-2-pyridinyl)prop-2-enamide
CID 43616345
1-(3-methyl-2-pyridinyl)-3-(trifluoromethyl)urea
CID 108866068
1-benzhydryl-3-(3-methyl-2-pyridinyl)urea
CID 108867567
1-[(2-methylphenyl)methyl]-3-(3-methyl-2-pyridinyl)urea
CID 108897270
1-(3,5-dimethylphenyl)-3-(3-methyl-2-pyridinyl)urea
CID 6464451
2,2-dimethyl-N-(3-methyl-2-pyridinyl)propanamide
CID 1479965
N-(3-methyl-2-pyridinyl)-2-[2-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]benzamide
CID 1108359

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-methyl-2-pyridinyl)urea?
The IUPAC name of 1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-methyl-2-pyridinyl)urea (CID 108914841) is 1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-methyl-2-pyridinyl)urea.
What is the SMILES notation for 1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-methyl-2-pyridinyl)urea?
The canonical SMILES for 1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-methyl-2-pyridinyl)urea is C/C(=C\NC(=O)Nc1ncccc1C)C(C)C.
What is the InChIKey of 1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-methyl-2-pyridinyl)urea?
The InChIKey is PMFKRBCZSSXGGO-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H19N3O/c1-9(2)11(4)8-15-13(17)16-12-10(3)6-5-7-14-12/h5-9H,1-4H3,(H2,14,15,16,17)/b11-8+.
What are the key properties of 1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-methyl-2-pyridinyl)urea?
1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-methyl-2-pyridinyl)urea has a molecular weight of 233.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-methyl-2-pyridinyl)urea is sourced from PubChem (CID 108914841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).