1-[4-(aminomethyl)phenyl]-3-(5,6-dimethyl-1,2,4-triazin-3-yl)urea

C13H16N6O — CID 114388344

IUPAC1-[4-(aminomethyl)phenyl]-3-(5,6-dimethyl-1,2,4-triazin-3-yl)urea
SMILESCc1nnc(NC(=O)Nc2ccc(CN)cc2)nc1C
InChIInChI=1S/C13H16N6O/c1-8-9(2)18-19-12(15-8)17-13(20)16-11-5-3-10(7-14)4-6-11/h3-6H,7,14H2,1-2H3,(H2,15,16,17,19,20)
InChIKeyVBDILIRXASEIJZ-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.59
Rot. Bonds3

About 1-[4-(aminomethyl)phenyl]-3-(5,6-dimethyl-1,2,4-triazin-3-yl)urea

1-[4-(aminomethyl)phenyl]-3-(5,6-dimethyl-1,2,4-triazin-3-yl)urea (PubChem CID 114388344) has the molecular formula C13H16N6O and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-3-(5,6-dimethyl-1,2,4-triazin-3-yl)urea.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-3-(5,6-dimethyl-1,2,4-triazin-3-yl)urea
PubChem CID114388344
Molecular FormulaC13H16N6O
Molecular Weight272.31 g/mol
Exact Mass272.14
IUPAC Name1-[4-(aminomethyl)phenyl]-3-(5,6-dimethyl-1,2,4-triazin-3-yl)urea
SMILESCc1nnc(NC(=O)Nc2ccc(CN)cc2)nc1C
InChIInChI=1S/C13H16N6O/c1-8-9(2)18-19-12(15-8)17-13(20)16-11-5-3-10(7-14)4-6-11/h3-6H,7,14H2,1-2H3,(H2,15,16,17,19,20)
InChIKeyVBDILIRXASEIJZ-UHFFFAOYSA-N
XLogP1.59
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(aminomethyl)-N-(5,6-dimethyl-1,2,4-triazin-3-yl)furan-2-carboxamide
CID 114387413
1-[4-(aminomethyl)phenyl]-3-(4-bromophenyl)urea
CID 68938927
1-[4-(aminomethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 43617199
1-[3-(aminomethyl)phenyl]-3-(4-methylphenyl)urea
CID 43245991
N-[4-(aminomethyl)phenyl]-3,6-dimethylpyridazine-4-carboxamide
CID 104668843
1-[4-(aminomethyl)phenyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 43133017
1-[6-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazin-3-yl]-3-phenylurea
CID 24969918
1-[4-(aminomethyl)phenyl]-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea
CID 72845678
1-[4-(aminomethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea
CID 62811695
1-[4-(aminomethyl)phenyl]-3-(5-fluoro-2-methylphenyl)urea
CID 43133007
1-[4-(aminomethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 58659391
1-[4-(aminomethyl)phenyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
CID 106049514

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-3-(5,6-dimethyl-1,2,4-triazin-3-yl)urea?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-3-(5,6-dimethyl-1,2,4-triazin-3-yl)urea (CID 114388344) is 1-[4-(aminomethyl)phenyl]-3-(5,6-dimethyl-1,2,4-triazin-3-yl)urea.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-3-(5,6-dimethyl-1,2,4-triazin-3-yl)urea?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-3-(5,6-dimethyl-1,2,4-triazin-3-yl)urea is Cc1nnc(NC(=O)Nc2ccc(CN)cc2)nc1C.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-3-(5,6-dimethyl-1,2,4-triazin-3-yl)urea?
The InChIKey is VBDILIRXASEIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O/c1-8-9(2)18-19-12(15-8)17-13(20)16-11-5-3-10(7-14)4-6-11/h3-6H,7,14H2,1-2H3,(H2,15,16,17,19,20).
What are the key properties of 1-[4-(aminomethyl)phenyl]-3-(5,6-dimethyl-1,2,4-triazin-3-yl)urea?
1-[4-(aminomethyl)phenyl]-3-(5,6-dimethyl-1,2,4-triazin-3-yl)urea has a molecular weight of 272.31 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-3-(5,6-dimethyl-1,2,4-triazin-3-yl)urea is sourced from PubChem (CID 114388344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).