1H-pyrimido[4,5-f][1,3,5]triazepine

C6H5N5 — CID 45080298

IUPAC1H-pyrimido[4,5-f][1,3,5]triazepine
SMILESC1=NC=Nc2ncncc2N1
InChIInChI=1S/C6H5N5/c1-5-6(10-2-7-1)11-4-8-3-9-5/h1-4H,(H,7,8,9,10,11)
InChIKeyHOEYUETYUHVSII-UHFFFAOYSA-N
MW147.14 g/mol
LogP0.59
Rot. Bonds

About 1H-pyrimido[4,5-f][1,3,5]triazepine

1H-pyrimido[4,5-f][1,3,5]triazepine (PubChem CID 45080298) has the molecular formula C6H5N5 and a molecular weight of 147.14 g/mol. Its IUPAC name is 1H-pyrimido[4,5-f][1,3,5]triazepine.

Molecular Properties

Compound Name1H-pyrimido[4,5-f][1,3,5]triazepine
PubChem CID45080298
Molecular FormulaC6H5N5
Molecular Weight147.14 g/mol
Exact Mass147.05
IUPAC Name1H-pyrimido[4,5-f][1,3,5]triazepine
SMILESC1=NC=Nc2ncncc2N1
InChIInChI=1S/C6H5N5/c1-5-6(10-2-7-1)11-4-8-3-9-5/h1-4H,(H,7,8,9,10,11)
InChIKeyHOEYUETYUHVSII-UHFFFAOYSA-N
XLogP0.59
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.14
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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pyrimido[5,4-b][1,4]oxazepine
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CID 22719619
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Frequently Asked Questions

What is the IUPAC name of 1H-pyrimido[4,5-f][1,3,5]triazepine?
The IUPAC name of 1H-pyrimido[4,5-f][1,3,5]triazepine (CID 45080298) is 1H-pyrimido[4,5-f][1,3,5]triazepine.
What is the SMILES notation for 1H-pyrimido[4,5-f][1,3,5]triazepine?
The canonical SMILES for 1H-pyrimido[4,5-f][1,3,5]triazepine is C1=NC=Nc2ncncc2N1.
What is the InChIKey of 1H-pyrimido[4,5-f][1,3,5]triazepine?
The InChIKey is HOEYUETYUHVSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5/c1-5-6(10-2-7-1)11-4-8-3-9-5/h1-4H,(H,7,8,9,10,11).
What are the key properties of 1H-pyrimido[4,5-f][1,3,5]triazepine?
1H-pyrimido[4,5-f][1,3,5]triazepine has a molecular weight of 147.14 g/mol, XLogP of 0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrimido[4,5-f][1,3,5]triazepine is sourced from PubChem (CID 45080298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).