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

C22H26N6O4 — CID 135885883

IUPAC2-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)N3CCN(C(=O)c4ccco4)CC3)c2C)n1
InChIInChI=1S/C22H26N6O4/c1-14-13-19(29)24-22(23-14)28-16(3)17(15(2)25-28)6-7-20(30)26-8-10-27(11-9-26)21(31)18-5-4-12-32-18/h4-5,12-13H,6-11H2,1-3H3,(H,23,24,29)
InChIKeyREPDGOUCHCMSQA-UHFFFAOYSA-N
MW438.49 g/mol
LogP1.39
Rot. Bonds5

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

2-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135885883) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135885883
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name2-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)N3CCN(C(=O)c4ccco4)CC3)c2C)n1
InChIInChI=1S/C22H26N6O4/c1-14-13-19(29)24-22(23-14)28-16(3)17(15(2)25-28)6-7-20(30)26-8-10-27(11-9-26)21(31)18-5-4-12-32-18/h4-5,12-13H,6-11H2,1-3H3,(H,23,24,29)
InChIKeyREPDGOUCHCMSQA-UHFFFAOYSA-N
XLogP1.39
TPSA117.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one (CID 135885883) is 2-[4-[3-[4-(furan-2-carbonyl)piperazin-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-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)N3CCN(C(=O)c4ccco4)CC3)c2C)n1.
What is the InChIKey of 2-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is REPDGOUCHCMSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-14-13-19(29)24-22(23-14)28-16(3)17(15(2)25-28)6-7-20(30)26-8-10-27(11-9-26)21(31)18-5-4-12-32-18/h4-5,12-13H,6-11H2,1-3H3,(H,23,24,29).
What are the key properties of 2-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
2-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 438.49 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135885883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).