3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine-2,4-dione

C26H32N4O4 — CID 44586746

IUPAC3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(C(C)CCN2C(=O)C3Oc4ccccc4C3N(C)C2=O)CC1
InChIInChI=1S/C26H32N4O4/c1-18(28-14-16-29(17-15-28)20-9-5-7-11-22(20)33-3)12-13-30-25(31)24-23(27(2)26(30)32)19-8-4-6-10-21(19)34-24/h4-11,18,23-24H,12-17H2,1-3H3
InChIKeyRTLICCGNCCEJIN-UHFFFAOYSA-N
MW464.57 g/mol
LogP2.99
Rot. Bonds6

About 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine-2,4-dione

3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine-2,4-dione (PubChem CID 44586746) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine-2,4-dione
PubChem CID44586746
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(C(C)CCN2C(=O)C3Oc4ccccc4C3N(C)C2=O)CC1
InChIInChI=1S/C26H32N4O4/c1-18(28-14-16-29(17-15-28)20-9-5-7-11-22(20)33-3)12-13-30-25(31)24-23(27(2)26(30)32)19-8-4-6-10-21(19)34-24/h4-11,18,23-24H,12-17H2,1-3H3
InChIKeyRTLICCGNCCEJIN-UHFFFAOYSA-N
XLogP2.99
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 44586691
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
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2-[4-(2-methoxyphenyl)piperazin-1-yl]butanamide
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1-[(2S)-1-(4-fluorophenyl)propan-2-yl]-4-(2-methoxyphenyl)piperazine
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2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
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3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 177381139
methyl 2-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate
CID 47016293
N'-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]butanimidamide
CID 76883662
2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methylbutanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine-2,4-dione (CID 44586746) is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine-2,4-dione is COc1ccccc1N1CCN(C(C)CCN2C(=O)C3Oc4ccccc4C3N(C)C2=O)CC1.
What is the InChIKey of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine-2,4-dione?
The InChIKey is RTLICCGNCCEJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-18(28-14-16-29(17-15-28)20-9-5-7-11-22(20)33-3)12-13-30-25(31)24-23(27(2)26(30)32)19-8-4-6-10-21(19)34-24/h4-11,18,23-24H,12-17H2,1-3H3.
What are the key properties of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine-2,4-dione?
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine-2,4-dione has a molecular weight of 464.57 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 44586746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).