2-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine

C10H14N6 — CID 157128088

IUPAC2-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCC1=CC(CNc2nc(N)nc(N)n2)=CC1
InChIInChI=1S/C10H14N6/c1-6-2-3-7(4-6)5-13-10-15-8(11)14-9(12)16-10/h3-4H,2,5H2,1H3,(H5,11,12,13,14,15,16)
InChIKeySECVMWWTADSHBA-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.72
Rot. Bonds3

About 2-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine

2-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 157128088) has the molecular formula C10H14N6 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID157128088
Molecular FormulaC10H14N6
Molecular Weight218.26 g/mol
Exact Mass218.13
IUPAC Name2-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCC1=CC(CNc2nc(N)nc(N)n2)=CC1
InChIInChI=1S/C10H14N6/c1-6-2-3-7(4-6)5-13-10-15-8(11)14-9(12)16-10/h3-4H,2,5H2,1H3,(H5,11,12,13,14,15,16)
InChIKeySECVMWWTADSHBA-UHFFFAOYSA-N
XLogP0.72
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine (CID 157128088) is 2-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine is CC1=CC(CNc2nc(N)nc(N)n2)=CC1.
What is the InChIKey of 2-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is SECVMWWTADSHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6/c1-6-2-3-7(4-6)5-13-10-15-8(11)14-9(12)16-10/h3-4H,2,5H2,1H3,(H5,11,12,13,14,15,16).
What are the key properties of 2-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine?
2-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 218.26 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 157128088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).