6-(3-ethyl-4-methylanilino)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-pyrimidine-2,4-dione

C27H34FN5O2 — CID 11049100

IUPAC6-(3-ethyl-4-methylanilino)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C27H34FN5O2/c1-3-21-18-23(9-6-20(21)2)29-25-19-26(34)33(27(35)30-25)13-5-4-12-31-14-16-32(17-15-31)24-10-7-22(28)8-11-24/h6-11,18-19,29H,3-5,12-17H2,1-2H3,(H,30,35)
InChIKeyIATHLVLOUBBAJT-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.89
Rot. Bonds9

About 6-(3-ethyl-4-methylanilino)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-pyrimidine-2,4-dione

6-(3-ethyl-4-methylanilino)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-pyrimidine-2,4-dione (PubChem CID 11049100) has the molecular formula C27H34FN5O2 and a molecular weight of 479.60 g/mol. Its IUPAC name is 6-(3-ethyl-4-methylanilino)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-ethyl-4-methylanilino)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-pyrimidine-2,4-dione
PubChem CID11049100
Molecular FormulaC27H34FN5O2
Molecular Weight479.60 g/mol
Exact Mass479.27
IUPAC Name6-(3-ethyl-4-methylanilino)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C27H34FN5O2/c1-3-21-18-23(9-6-20(21)2)29-25-19-26(34)33(27(35)30-25)13-5-4-12-31-14-16-32(17-15-31)24-10-7-22(28)8-11-24/h6-11,18-19,29H,3-5,12-17H2,1-2H3,(H,30,35)
InChIKeyIATHLVLOUBBAJT-UHFFFAOYSA-N
XLogP3.89
TPSA73.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-4-methylanilino)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3-ethyl-4-methylanilino)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-pyrimidine-2,4-dione (CID 11049100) is 6-(3-ethyl-4-methylanilino)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-ethyl-4-methylanilino)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-ethyl-4-methylanilino)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1C.
What is the InChIKey of 6-(3-ethyl-4-methylanilino)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-pyrimidine-2,4-dione?
The InChIKey is IATHLVLOUBBAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O2/c1-3-21-18-23(9-6-20(21)2)29-25-19-26(34)33(27(35)30-25)13-5-4-12-31-14-16-32(17-15-31)24-10-7-22(28)8-11-24/h6-11,18-19,29H,3-5,12-17H2,1-2H3,(H,30,35).
What are the key properties of 6-(3-ethyl-4-methylanilino)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-pyrimidine-2,4-dione?
6-(3-ethyl-4-methylanilino)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-pyrimidine-2,4-dione has a molecular weight of 479.60 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-4-methylanilino)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11049100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).