2-[6-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one

C21H30N6O2 — CID 136524613

IUPAC2-[6-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-c2ccc(N3CCN(C(=O)CN(CC)CC)CC3)nc2)n1
InChIInChI=1S/C21H30N6O2/c1-4-17-13-19(28)24-21(23-17)16-7-8-18(22-14-16)26-9-11-27(12-10-26)20(29)15-25(5-2)6-3/h7-8,13-14H,4-6,9-12,15H2,1-3H3,(H,23,24,28)
InChIKeyQWACGIGGAPHFKL-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.38
Rot. Bonds7

About 2-[6-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one

2-[6-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 136524613) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[6-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
PubChem CID136524613
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name2-[6-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-c2ccc(N3CCN(C(=O)CN(CC)CC)CC3)nc2)n1
InChIInChI=1S/C21H30N6O2/c1-4-17-13-19(28)24-21(23-17)16-7-8-18(22-14-16)26-9-11-27(12-10-26)20(29)15-25(5-2)6-3/h7-8,13-14H,4-6,9-12,15H2,1-3H3,(H,23,24,28)
InChIKeyQWACGIGGAPHFKL-UHFFFAOYSA-N
XLogP1.38
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one (CID 136524613) is 2-[6-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(-c2ccc(N3CCN(C(=O)CN(CC)CC)CC3)nc2)n1.
What is the InChIKey of 2-[6-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is QWACGIGGAPHFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-4-17-13-19(28)24-21(23-17)16-7-8-18(22-14-16)26-9-11-27(12-10-26)20(29)15-25(5-2)6-3/h7-8,13-14H,4-6,9-12,15H2,1-3H3,(H,23,24,28).
What are the key properties of 2-[6-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
2-[6-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 398.51 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136524613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).