1-[(2-methyl-1,2-dihydropyridin-6-yl)methyl]-3-(1-methylimidazol-4-yl)urea

C12H17N5O — CID 66664894

IUPAC1-[(2-methyl-1,2-dihydropyridin-6-yl)methyl]-3-(1-methylimidazol-4-yl)urea
SMILESCC1C=CC=C(CNC(=O)Nc2cn(C)cn2)N1
InChIInChI=1S/C12H17N5O/c1-9-4-3-5-10(15-9)6-13-12(18)16-11-7-17(2)8-14-11/h3-5,7-9,15H,6H2,1-2H3,(H2,13,16,18)
InChIKeyJJBVIIDPLPLKHH-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.97
Rot. Bonds3

About 1-[(2-methyl-1,2-dihydropyridin-6-yl)methyl]-3-(1-methylimidazol-4-yl)urea

1-[(2-methyl-1,2-dihydropyridin-6-yl)methyl]-3-(1-methylimidazol-4-yl)urea (PubChem CID 66664894) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-[(2-methyl-1,2-dihydropyridin-6-yl)methyl]-3-(1-methylimidazol-4-yl)urea.

Molecular Properties

Compound Name1-[(2-methyl-1,2-dihydropyridin-6-yl)methyl]-3-(1-methylimidazol-4-yl)urea
PubChem CID66664894
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name1-[(2-methyl-1,2-dihydropyridin-6-yl)methyl]-3-(1-methylimidazol-4-yl)urea
SMILESCC1C=CC=C(CNC(=O)Nc2cn(C)cn2)N1
InChIInChI=1S/C12H17N5O/c1-9-4-3-5-10(15-9)6-13-12(18)16-11-7-17(2)8-14-11/h3-5,7-9,15H,6H2,1-2H3,(H2,13,16,18)
InChIKeyJJBVIIDPLPLKHH-UHFFFAOYSA-N
XLogP0.97
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,2-dihydropyridin-6-yl)methyl]-3-(1-methylimidazol-4-yl)urea?
The IUPAC name of 1-[(2-methyl-1,2-dihydropyridin-6-yl)methyl]-3-(1-methylimidazol-4-yl)urea (CID 66664894) is 1-[(2-methyl-1,2-dihydropyridin-6-yl)methyl]-3-(1-methylimidazol-4-yl)urea.
What is the SMILES notation for 1-[(2-methyl-1,2-dihydropyridin-6-yl)methyl]-3-(1-methylimidazol-4-yl)urea?
The canonical SMILES for 1-[(2-methyl-1,2-dihydropyridin-6-yl)methyl]-3-(1-methylimidazol-4-yl)urea is CC1C=CC=C(CNC(=O)Nc2cn(C)cn2)N1.
What is the InChIKey of 1-[(2-methyl-1,2-dihydropyridin-6-yl)methyl]-3-(1-methylimidazol-4-yl)urea?
The InChIKey is JJBVIIDPLPLKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-9-4-3-5-10(15-9)6-13-12(18)16-11-7-17(2)8-14-11/h3-5,7-9,15H,6H2,1-2H3,(H2,13,16,18).
What are the key properties of 1-[(2-methyl-1,2-dihydropyridin-6-yl)methyl]-3-(1-methylimidazol-4-yl)urea?
1-[(2-methyl-1,2-dihydropyridin-6-yl)methyl]-3-(1-methylimidazol-4-yl)urea has a molecular weight of 247.30 g/mol, XLogP of 0.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,2-dihydropyridin-6-yl)methyl]-3-(1-methylimidazol-4-yl)urea is sourced from PubChem (CID 66664894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).