2-N-methyl-4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine

C12H21N9 — CID 657693

IUPAC2-N-methyl-4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)Nc1nc(NC(C)C)nc(N(C)n2cnnc2)n1
InChIInChI=1S/C12H21N9/c1-8(2)15-10-17-11(16-9(3)4)19-12(18-10)20(5)21-6-13-14-7-21/h6-9H,1-5H3,(H2,15,16,17,18,19)
InChIKeyMLMUDYHPPDQANN-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.00
Rot. Bonds6

About 2-N-methyl-4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine

2-N-methyl-4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 657693) has the molecular formula C12H21N9 and a molecular weight of 291.36 g/mol. Its IUPAC name is 2-N-methyl-4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-methyl-4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine
PubChem CID657693
Molecular FormulaC12H21N9
Molecular Weight291.36 g/mol
Exact Mass291.19
IUPAC Name2-N-methyl-4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)Nc1nc(NC(C)C)nc(N(C)n2cnnc2)n1
InChIInChI=1S/C12H21N9/c1-8(2)15-10-17-11(16-9(3)4)19-12(18-10)20(5)21-6-13-14-7-21/h6-9H,1-5H3,(H2,15,16,17,18,19)
InChIKeyMLMUDYHPPDQANN-UHFFFAOYSA-N
XLogP1.00
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-methyl-4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine (CID 657693) is 2-N-methyl-4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-methyl-4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-methyl-4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine is CC(C)Nc1nc(NC(C)C)nc(N(C)n2cnnc2)n1.
What is the InChIKey of 2-N-methyl-4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is MLMUDYHPPDQANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N9/c1-8(2)15-10-17-11(16-9(3)4)19-12(18-10)20(5)21-6-13-14-7-21/h6-9H,1-5H3,(H2,15,16,17,18,19).
What are the key properties of 2-N-methyl-4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine?
2-N-methyl-4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 291.36 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 657693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).