4-N-ethyl-4-N-methyl-6-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrimidine-4,6-diamine;formic acid

C13H21N7O2 — CID 154915693

IUPAC4-N-ethyl-4-N-methyl-6-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrimidine-4,6-diamine;formic acid
SMILESCCN(C)c1cc(NC(C)Cn2cncn2)ncn1.O=CO
InChIInChI=1S/C12H19N7.CH2O2/c1-4-18(3)12-5-11(14-8-15-12)17-10(2)6-19-9-13-7-16-19;2-1-3/h5,7-10H,4,6H2,1-3H3,(H,14,15,17);1H,(H,2,3)
InChIKeyOHGRDMJMZDKVAW-UHFFFAOYSA-N
MW307.36 g/mol
LogP0.73
Rot. Bonds6

About 4-N-ethyl-4-N-methyl-6-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrimidine-4,6-diamine;formic acid

4-N-ethyl-4-N-methyl-6-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrimidine-4,6-diamine;formic acid (PubChem CID 154915693) has the molecular formula C13H21N7O2 and a molecular weight of 307.36 g/mol. Its IUPAC name is 4-N-ethyl-4-N-methyl-6-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrimidine-4,6-diamine;formic acid.

Molecular Properties

Compound Name4-N-ethyl-4-N-methyl-6-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrimidine-4,6-diamine;formic acid
PubChem CID154915693
Molecular FormulaC13H21N7O2
Molecular Weight307.36 g/mol
Exact Mass307.18
IUPAC Name4-N-ethyl-4-N-methyl-6-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrimidine-4,6-diamine;formic acid
SMILESCCN(C)c1cc(NC(C)Cn2cncn2)ncn1.O=CO
InChIInChI=1S/C12H19N7.CH2O2/c1-4-18(3)12-5-11(14-8-15-12)17-10(2)6-19-9-13-7-16-19;2-1-3/h5,7-10H,4,6H2,1-3H3,(H,14,15,17);1H,(H,2,3)
InChIKeyOHGRDMJMZDKVAW-UHFFFAOYSA-N
XLogP0.73
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-4-N-methyl-6-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrimidine-4,6-diamine;formic acid?
The IUPAC name of 4-N-ethyl-4-N-methyl-6-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrimidine-4,6-diamine;formic acid (CID 154915693) is 4-N-ethyl-4-N-methyl-6-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrimidine-4,6-diamine;formic acid.
What is the SMILES notation for 4-N-ethyl-4-N-methyl-6-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrimidine-4,6-diamine;formic acid?
The canonical SMILES for 4-N-ethyl-4-N-methyl-6-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrimidine-4,6-diamine;formic acid is CCN(C)c1cc(NC(C)Cn2cncn2)ncn1.O=CO.
What is the InChIKey of 4-N-ethyl-4-N-methyl-6-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrimidine-4,6-diamine;formic acid?
The InChIKey is OHGRDMJMZDKVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7.CH2O2/c1-4-18(3)12-5-11(14-8-15-12)17-10(2)6-19-9-13-7-16-19;2-1-3/h5,7-10H,4,6H2,1-3H3,(H,14,15,17);1H,(H,2,3).
What are the key properties of 4-N-ethyl-4-N-methyl-6-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrimidine-4,6-diamine;formic acid?
4-N-ethyl-4-N-methyl-6-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrimidine-4,6-diamine;formic acid has a molecular weight of 307.36 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-4-N-methyl-6-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrimidine-4,6-diamine;formic acid is sourced from PubChem (CID 154915693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).