3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylic acid

C19H20N4O4 — CID 138003725

IUPAC3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
SMILESCOc1ccnc(N2CCN(Cc3c(C(=O)O)oc4ccccc34)CC2)n1
InChIInChI=1S/C19H20N4O4/c1-26-16-6-7-20-19(21-16)23-10-8-22(9-11-23)12-14-13-4-2-3-5-15(13)27-17(14)18(24)25/h2-7H,8-12H2,1H3,(H,24,25)
InChIKeyPJOBJYHQYQNDGB-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.25
Rot. Bonds5

About 3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylic acid

3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 138003725) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
PubChem CID138003725
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
SMILESCOc1ccnc(N2CCN(Cc3c(C(=O)O)oc4ccccc34)CC2)n1
InChIInChI=1S/C19H20N4O4/c1-26-16-6-7-20-19(21-16)23-10-8-22(9-11-23)12-14-13-4-2-3-5-15(13)27-17(14)18(24)25/h2-7H,8-12H2,1H3,(H,24,25)
InChIKeyPJOBJYHQYQNDGB-UHFFFAOYSA-N
XLogP2.25
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylic acid with MolForge

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Related Compounds

ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
CID 8542010
2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]acetic acid
CID 43521693
4-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]pyrimidine
CID 154829857
3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943269
3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 103535116
2-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-5-phenyl-1,3-thiazole
CID 126767686
(2R)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-2-ol
CID 133486239
4-methoxy-2-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]pyrimidine
CID 47528578
4-methoxy-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]pyrimidine
CID 171130101
2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-3H-quinazolin-4-one
CID 137264350
3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24734050
[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-phenylmethanethione;hydrochloride
CID 22617971

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylic acid (CID 138003725) is 3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylic acid is COc1ccnc(N2CCN(Cc3c(C(=O)O)oc4ccccc34)CC2)n1.
What is the InChIKey of 3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is PJOBJYHQYQNDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-26-16-6-7-20-19(21-16)23-10-8-22(9-11-23)12-14-13-4-2-3-5-15(13)27-17(14)18(24)25/h2-7H,8-12H2,1H3,(H,24,25).
What are the key properties of 3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylic acid?
3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 138003725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).