2-[4-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one

C19H26N6O3 — CID 135885911

IUPAC2-[4-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCC(=O)N1CCN(C(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)CC1
InChIInChI=1S/C19H26N6O3/c1-12-11-17(27)21-19(20-12)25-14(3)16(13(2)22-25)5-6-18(28)24-9-7-23(8-10-24)15(4)26/h11H,5-10H2,1-4H3,(H,20,21,27)
InChIKeyMPQLKWXONYNONM-UHFFFAOYSA-N
MW386.46 g/mol
LogP0.50
Rot. Bonds4

About 2-[4-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one

2-[4-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135885911) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[4-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135885911
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name2-[4-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCC(=O)N1CCN(C(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)CC1
InChIInChI=1S/C19H26N6O3/c1-12-11-17(27)21-19(20-12)25-14(3)16(13(2)22-25)5-6-18(28)24-9-7-23(8-10-24)15(4)26/h11H,5-10H2,1-4H3,(H,20,21,27)
InChIKeyMPQLKWXONYNONM-UHFFFAOYSA-N
XLogP0.50
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one (CID 135885911) is 2-[4-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one is CC(=O)N1CCN(C(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)CC1.
What is the InChIKey of 2-[4-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is MPQLKWXONYNONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-12-11-17(27)21-19(20-12)25-14(3)16(13(2)22-25)5-6-18(28)24-9-7-23(8-10-24)15(4)26/h11H,5-10H2,1-4H3,(H,20,21,27).
What are the key properties of 2-[4-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
2-[4-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 386.46 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135885911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).