1,3-diamino-1-methyl-3-[2-[(5-methyl-1,2,4-triazin-6-yl)oxymethyl]-3-propylphenyl]urea

C16H23N7O2 — CID 134547975

IUPAC1,3-diamino-1-methyl-3-[2-[(5-methyl-1,2,4-triazin-6-yl)oxymethyl]-3-propylphenyl]urea
SMILESCCCc1cccc(N(N)C(=O)N(C)N)c1COc1nncnc1C
InChIInChI=1S/C16H23N7O2/c1-4-6-12-7-5-8-14(23(18)16(24)22(3)17)13(12)9-25-15-11(2)19-10-20-21-15/h5,7-8,10H,4,6,9,17-18H2,1-3H3
InChIKeyCFSNZUKFXONNIF-UHFFFAOYSA-N
MW345.41 g/mol
LogP1.32
Rot. Bonds6

About 1,3-diamino-1-methyl-3-[2-[(5-methyl-1,2,4-triazin-6-yl)oxymethyl]-3-propylphenyl]urea

1,3-diamino-1-methyl-3-[2-[(5-methyl-1,2,4-triazin-6-yl)oxymethyl]-3-propylphenyl]urea (PubChem CID 134547975) has the molecular formula C16H23N7O2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 1,3-diamino-1-methyl-3-[2-[(5-methyl-1,2,4-triazin-6-yl)oxymethyl]-3-propylphenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-methyl-3-[2-[(5-methyl-1,2,4-triazin-6-yl)oxymethyl]-3-propylphenyl]urea
PubChem CID134547975
Molecular FormulaC16H23N7O2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Name1,3-diamino-1-methyl-3-[2-[(5-methyl-1,2,4-triazin-6-yl)oxymethyl]-3-propylphenyl]urea
SMILESCCCc1cccc(N(N)C(=O)N(C)N)c1COc1nncnc1C
InChIInChI=1S/C16H23N7O2/c1-4-6-12-7-5-8-14(23(18)16(24)22(3)17)13(12)9-25-15-11(2)19-10-20-21-15/h5,7-8,10H,4,6,9,17-18H2,1-3H3
InChIKeyCFSNZUKFXONNIF-UHFFFAOYSA-N
XLogP1.32
TPSA123.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3-diamino-1-methyl-3-[2-[(5-methyl-1,2,4-triazin-6-yl)oxymethyl]-3-propylphenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-methyl-3-[2-[(5-methyl-1,2,4-triazin-6-yl)oxymethyl]-3-propylphenyl]urea?
The IUPAC name of 1,3-diamino-1-methyl-3-[2-[(5-methyl-1,2,4-triazin-6-yl)oxymethyl]-3-propylphenyl]urea (CID 134547975) is 1,3-diamino-1-methyl-3-[2-[(5-methyl-1,2,4-triazin-6-yl)oxymethyl]-3-propylphenyl]urea.
What is the SMILES notation for 1,3-diamino-1-methyl-3-[2-[(5-methyl-1,2,4-triazin-6-yl)oxymethyl]-3-propylphenyl]urea?
The canonical SMILES for 1,3-diamino-1-methyl-3-[2-[(5-methyl-1,2,4-triazin-6-yl)oxymethyl]-3-propylphenyl]urea is CCCc1cccc(N(N)C(=O)N(C)N)c1COc1nncnc1C.
What is the InChIKey of 1,3-diamino-1-methyl-3-[2-[(5-methyl-1,2,4-triazin-6-yl)oxymethyl]-3-propylphenyl]urea?
The InChIKey is CFSNZUKFXONNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O2/c1-4-6-12-7-5-8-14(23(18)16(24)22(3)17)13(12)9-25-15-11(2)19-10-20-21-15/h5,7-8,10H,4,6,9,17-18H2,1-3H3.
What are the key properties of 1,3-diamino-1-methyl-3-[2-[(5-methyl-1,2,4-triazin-6-yl)oxymethyl]-3-propylphenyl]urea?
1,3-diamino-1-methyl-3-[2-[(5-methyl-1,2,4-triazin-6-yl)oxymethyl]-3-propylphenyl]urea has a molecular weight of 345.41 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-methyl-3-[2-[(5-methyl-1,2,4-triazin-6-yl)oxymethyl]-3-propylphenyl]urea is sourced from PubChem (CID 134547975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).