7-[2,3-dimethoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]heptanoic acid

C24H34N4O5 — CID 23441412

IUPAC7-[2,3-dimethoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]heptanoic acid
SMILESCOc1ccc(CN2CCN(c3ncccn3)CC2)c(OCCCCCCC(=O)O)c1OC
InChIInChI=1S/C24H34N4O5/c1-31-20-10-9-19(18-27-13-15-28(16-14-27)24-25-11-7-12-26-24)22(23(20)32-2)33-17-6-4-3-5-8-21(29)30/h7,9-12H,3-6,8,13-18H2,1-2H3,(H,29,30)
InChIKeyZZUXRQNJFCCJDV-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.23
Rot. Bonds13

About 7-[2,3-dimethoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]heptanoic acid

7-[2,3-dimethoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]heptanoic acid (PubChem CID 23441412) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is 7-[2,3-dimethoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]heptanoic acid.

Molecular Properties

Compound Name7-[2,3-dimethoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]heptanoic acid
PubChem CID23441412
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Name7-[2,3-dimethoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]heptanoic acid
SMILESCOc1ccc(CN2CCN(c3ncccn3)CC2)c(OCCCCCCC(=O)O)c1OC
InChIInChI=1S/C24H34N4O5/c1-31-20-10-9-19(18-27-13-15-28(16-14-27)24-25-11-7-12-26-24)22(23(20)32-2)33-17-6-4-3-5-8-21(29)30/h7,9-12H,3-6,8,13-18H2,1-2H3,(H,29,30)
InChIKeyZZUXRQNJFCCJDV-UHFFFAOYSA-N
XLogP3.23
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-pyridin-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 791258
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
ethyl 4-[6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2,3-dimethoxyphenoxy]butanoate
CID 23441403
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
N'-methyl-4-pyrimidin-2-yl-N-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111207128
4-naphthalen-1-yloxy-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 55713085
5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
CID 3816451
2-[4-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 1376777
3-amino-4-[2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]ethyl]benzoic acid
CID 174596109
(2-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122393
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 2880183
(4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 55329457

Frequently Asked Questions

What is the IUPAC name of 7-[2,3-dimethoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]heptanoic acid?
The IUPAC name of 7-[2,3-dimethoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]heptanoic acid (CID 23441412) is 7-[2,3-dimethoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]heptanoic acid.
What is the SMILES notation for 7-[2,3-dimethoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]heptanoic acid?
The canonical SMILES for 7-[2,3-dimethoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]heptanoic acid is COc1ccc(CN2CCN(c3ncccn3)CC2)c(OCCCCCCC(=O)O)c1OC.
What is the InChIKey of 7-[2,3-dimethoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]heptanoic acid?
The InChIKey is ZZUXRQNJFCCJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5/c1-31-20-10-9-19(18-27-13-15-28(16-14-27)24-25-11-7-12-26-24)22(23(20)32-2)33-17-6-4-3-5-8-21(29)30/h7,9-12H,3-6,8,13-18H2,1-2H3,(H,29,30).
What are the key properties of 7-[2,3-dimethoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]heptanoic acid?
7-[2,3-dimethoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]heptanoic acid has a molecular weight of 458.56 g/mol, XLogP of 3.23, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,3-dimethoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]heptanoic acid is sourced from PubChem (CID 23441412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).