1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]heptan-1-one

C19H32N4O — CID 4193516

IUPAC1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]heptan-1-one
SMILESCCCCCCC(=O)N1CCCN(c2nc(C)nc(C)c2C)CC1
InChIInChI=1S/C19H32N4O/c1-5-6-7-8-10-18(24)22-11-9-12-23(14-13-22)19-15(2)16(3)20-17(4)21-19/h5-14H2,1-4H3
InChIKeyZCIBSOKTFJNHAZ-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.41
Rot. Bonds6

About 1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]heptan-1-one

1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]heptan-1-one (PubChem CID 4193516) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]heptan-1-one
PubChem CID4193516
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC Name1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]heptan-1-one
SMILESCCCCCCC(=O)N1CCCN(c2nc(C)nc(C)c2C)CC1
InChIInChI=1S/C19H32N4O/c1-5-6-7-8-10-18(24)22-11-9-12-23(14-13-22)19-15(2)16(3)20-17(4)21-19/h5-14H2,1-4H3
InChIKeyZCIBSOKTFJNHAZ-UHFFFAOYSA-N
XLogP3.41
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]heptan-1-one?
The IUPAC name of 1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]heptan-1-one (CID 4193516) is 1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]heptan-1-one.
What is the SMILES notation for 1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]heptan-1-one?
The canonical SMILES for 1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]heptan-1-one is CCCCCCC(=O)N1CCCN(c2nc(C)nc(C)c2C)CC1.
What is the InChIKey of 1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]heptan-1-one?
The InChIKey is ZCIBSOKTFJNHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O/c1-5-6-7-8-10-18(24)22-11-9-12-23(14-13-22)19-15(2)16(3)20-17(4)21-19/h5-14H2,1-4H3.
What are the key properties of 1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]heptan-1-one?
1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]heptan-1-one has a molecular weight of 332.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]heptan-1-one is sourced from PubChem (CID 4193516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).