1-[(E)-2-methylbut-1-enyl]-3-(5-methyl-2-pyridinyl)urea

C12H17N3O — CID 108914523

IUPAC1-[(E)-2-methylbut-1-enyl]-3-(5-methyl-2-pyridinyl)urea
SMILESCC/C(C)=C/NC(=O)Nc1ccc(C)cn1
InChIInChI=1S/C12H17N3O/c1-4-9(2)7-14-12(16)15-11-6-5-10(3)8-13-11/h5-8H,4H2,1-3H3,(H2,13,14,15,16)/b9-7+
InChIKeyKBBQFGZCUPNCOJ-VQHVLOKHSA-N
MW219.29 g/mol
LogP2.83
Rot. Bonds3

About 1-[(E)-2-methylbut-1-enyl]-3-(5-methyl-2-pyridinyl)urea

1-[(E)-2-methylbut-1-enyl]-3-(5-methyl-2-pyridinyl)urea (PubChem CID 108914523) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-[(E)-2-methylbut-1-enyl]-3-(5-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[(E)-2-methylbut-1-enyl]-3-(5-methyl-2-pyridinyl)urea
PubChem CID108914523
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-[(E)-2-methylbut-1-enyl]-3-(5-methyl-2-pyridinyl)urea
SMILESCC/C(C)=C/NC(=O)Nc1ccc(C)cn1
InChIInChI=1S/C12H17N3O/c1-4-9(2)7-14-12(16)15-11-6-5-10(3)8-13-11/h5-8H,4H2,1-3H3,(H2,13,14,15,16)/b9-7+
InChIKeyKBBQFGZCUPNCOJ-VQHVLOKHSA-N
XLogP2.83
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-methyl-2-pyridinyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108915269
N-(5-methyl-2-pyridinyl)hexanamide
CID 5105013
1-hexyl-3-(5-methyl-2-pyridinyl)urea
CID 158285971
N-(5-methyl-2-pyridinyl)-2-sulfanylacetamide
CID 83773687
N-(5-methyl-2-pyridinyl)-N',N'-dipropyloxamide
CID 108528764
1-(2-methoxyethyl)-3-(5-methyl-2-pyridinyl)urea
CID 84600557
(E)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid
CID 82335627
1-(3,5-dihydroxyphenyl)-3-(5-methyl-2-pyridinyl)urea
CID 108895651
N-[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl]butanamide
CID 47293166
3,5-dibromo-N-(5-methyl-2-pyridinyl)benzamide
CID 103907650
2-[(5-methyl-2-pyridinyl)amino]prop-2-enal
CID 144725404
N'-(5-methyl-2-pyridinyl)oxamide
CID 23087857

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-methylbut-1-enyl]-3-(5-methyl-2-pyridinyl)urea?
The IUPAC name of 1-[(E)-2-methylbut-1-enyl]-3-(5-methyl-2-pyridinyl)urea (CID 108914523) is 1-[(E)-2-methylbut-1-enyl]-3-(5-methyl-2-pyridinyl)urea.
What is the SMILES notation for 1-[(E)-2-methylbut-1-enyl]-3-(5-methyl-2-pyridinyl)urea?
The canonical SMILES for 1-[(E)-2-methylbut-1-enyl]-3-(5-methyl-2-pyridinyl)urea is CC/C(C)=C/NC(=O)Nc1ccc(C)cn1.
What is the InChIKey of 1-[(E)-2-methylbut-1-enyl]-3-(5-methyl-2-pyridinyl)urea?
The InChIKey is KBBQFGZCUPNCOJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H17N3O/c1-4-9(2)7-14-12(16)15-11-6-5-10(3)8-13-11/h5-8H,4H2,1-3H3,(H2,13,14,15,16)/b9-7+.
What are the key properties of 1-[(E)-2-methylbut-1-enyl]-3-(5-methyl-2-pyridinyl)urea?
1-[(E)-2-methylbut-1-enyl]-3-(5-methyl-2-pyridinyl)urea has a molecular weight of 219.29 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-methylbut-1-enyl]-3-(5-methyl-2-pyridinyl)urea is sourced from PubChem (CID 108914523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).