(2,6-dimethylpyrimidin-4-yl)-[4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid

C18H27N7O3 — CID 154919027

IUPAC(2,6-dimethylpyrimidin-4-yl)-[4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid
SMILESCc1cc(C(=O)N2CCCN(CCn3cnnc3C)CC2)nc(C)n1.O=CO
InChIInChI=1S/C17H25N7O.CH2O2/c1-13-11-16(20-14(2)19-13)17(25)23-6-4-5-22(7-9-23)8-10-24-12-18-21-15(24)3;2-1-3/h11-12H,4-10H2,1-3H3;1H,(H,2,3)
InChIKeyIDZLOHOJPOKBLO-UHFFFAOYSA-N
MW389.46 g/mol
LogP0.54
Rot. Bonds4

About (2,6-dimethylpyrimidin-4-yl)-[4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid

(2,6-dimethylpyrimidin-4-yl)-[4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid (PubChem CID 154919027) has the molecular formula C18H27N7O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is (2,6-dimethylpyrimidin-4-yl)-[4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid.

Molecular Properties

Compound Name(2,6-dimethylpyrimidin-4-yl)-[4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid
PubChem CID154919027
Molecular FormulaC18H27N7O3
Molecular Weight389.46 g/mol
Exact Mass389.22
IUPAC Name(2,6-dimethylpyrimidin-4-yl)-[4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid
SMILESCc1cc(C(=O)N2CCCN(CCn3cnnc3C)CC2)nc(C)n1.O=CO
InChIInChI=1S/C17H25N7O.CH2O2/c1-13-11-16(20-14(2)19-13)17(25)23-6-4-5-22(7-9-23)8-10-24-12-18-21-15(24)3;2-1-3/h11-12H,4-10H2,1-3H3;1H,(H,2,3)
InChIKeyIDZLOHOJPOKBLO-UHFFFAOYSA-N
XLogP0.54
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 50.54
H-Bond Donors ≤ 51
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 (2,6-dimethylpyrimidin-4-yl)-[4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid?
The IUPAC name of (2,6-dimethylpyrimidin-4-yl)-[4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid (CID 154919027) is (2,6-dimethylpyrimidin-4-yl)-[4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid.
What is the SMILES notation for (2,6-dimethylpyrimidin-4-yl)-[4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid?
The canonical SMILES for (2,6-dimethylpyrimidin-4-yl)-[4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid is Cc1cc(C(=O)N2CCCN(CCn3cnnc3C)CC2)nc(C)n1.O=CO.
What is the InChIKey of (2,6-dimethylpyrimidin-4-yl)-[4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid?
The InChIKey is IDZLOHOJPOKBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O.CH2O2/c1-13-11-16(20-14(2)19-13)17(25)23-6-4-5-22(7-9-23)8-10-24-12-18-21-15(24)3;2-1-3/h11-12H,4-10H2,1-3H3;1H,(H,2,3).
What are the key properties of (2,6-dimethylpyrimidin-4-yl)-[4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid?
(2,6-dimethylpyrimidin-4-yl)-[4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid has a molecular weight of 389.46 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylpyrimidin-4-yl)-[4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid is sourced from PubChem (CID 154919027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).