4-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1-methylpiperazin-2-one

C16H24N6O2 — CID 138033398

IUPAC4-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1-methylpiperazin-2-one
SMILESCC(=O)N1CCCN(c2cc(N3CCN(C)C(=O)C3)ncn2)CC1
InChIInChI=1S/C16H24N6O2/c1-13(23)20-4-3-5-21(9-8-20)14-10-15(18-12-17-14)22-7-6-19(2)16(24)11-22/h10,12H,3-9,11H2,1-2H3
InChIKeyFECHTPDVIOEVDU-UHFFFAOYSA-N
MW332.41 g/mol
LogP-0.19
Rot. Bonds2

About 4-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1-methylpiperazin-2-one

4-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1-methylpiperazin-2-one (PubChem CID 138033398) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 4-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1-methylpiperazin-2-one
PubChem CID138033398
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name4-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1-methylpiperazin-2-one
SMILESCC(=O)N1CCCN(c2cc(N3CCN(C)C(=O)C3)ncn2)CC1
InChIInChI=1S/C16H24N6O2/c1-13(23)20-4-3-5-21(9-8-20)14-10-15(18-12-17-14)22-7-6-19(2)16(24)11-22/h10,12H,3-9,11H2,1-2H3
InChIKeyFECHTPDVIOEVDU-UHFFFAOYSA-N
XLogP-0.19
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1-methylpiperazin-2-one (CID 138033398) is 4-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1-methylpiperazin-2-one is CC(=O)N1CCCN(c2cc(N3CCN(C)C(=O)C3)ncn2)CC1.
What is the InChIKey of 4-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1-methylpiperazin-2-one?
The InChIKey is FECHTPDVIOEVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-13(23)20-4-3-5-21(9-8-20)14-10-15(18-12-17-14)22-7-6-19(2)16(24)11-22/h10,12H,3-9,11H2,1-2H3.
What are the key properties of 4-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1-methylpiperazin-2-one?
4-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1-methylpiperazin-2-one has a molecular weight of 332.41 g/mol, XLogP of -0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1-methylpiperazin-2-one is sourced from PubChem (CID 138033398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).