6-(3-ethyl-4-methylanilino)-3-(4-piperazin-1-ylbutyl)-1H-pyrimidine-2,4-dione;dihydrochloride

C21H33Cl2N5O2 — CID 23499112

IUPAC6-(3-ethyl-4-methylanilino)-3-(4-piperazin-1-ylbutyl)-1H-pyrimidine-2,4-dione;dihydrochloride
SMILESCCc1cc(Nc2cc(=O)n(CCCCN3CCNCC3)c(=O)[nH]2)ccc1C.Cl.Cl
InChIInChI=1S/C21H31N5O2.2ClH/c1-3-17-14-18(7-6-16(17)2)23-19-15-20(27)26(21(28)24-19)11-5-4-10-25-12-8-22-9-13-25;;/h6-7,14-15,22-23H,3-5,8-13H2,1-2H3,(H,24,28);2*1H
InChIKeyWHLYGGDQJREEDK-UHFFFAOYSA-N
MW458.43 g/mol
LogP2.68
Rot. Bonds8

About 6-(3-ethyl-4-methylanilino)-3-(4-piperazin-1-ylbutyl)-1H-pyrimidine-2,4-dione;dihydrochloride

6-(3-ethyl-4-methylanilino)-3-(4-piperazin-1-ylbutyl)-1H-pyrimidine-2,4-dione;dihydrochloride (PubChem CID 23499112) has the molecular formula C21H33Cl2N5O2 and a molecular weight of 458.43 g/mol. Its IUPAC name is 6-(3-ethyl-4-methylanilino)-3-(4-piperazin-1-ylbutyl)-1H-pyrimidine-2,4-dione;dihydrochloride.

Molecular Properties

Compound Name6-(3-ethyl-4-methylanilino)-3-(4-piperazin-1-ylbutyl)-1H-pyrimidine-2,4-dione;dihydrochloride
PubChem CID23499112
Molecular FormulaC21H33Cl2N5O2
Molecular Weight458.43 g/mol
Exact Mass457.20
IUPAC Name6-(3-ethyl-4-methylanilino)-3-(4-piperazin-1-ylbutyl)-1H-pyrimidine-2,4-dione;dihydrochloride
SMILESCCc1cc(Nc2cc(=O)n(CCCCN3CCNCC3)c(=O)[nH]2)ccc1C.Cl.Cl
InChIInChI=1S/C21H31N5O2.2ClH/c1-3-17-14-18(7-6-16(17)2)23-19-15-20(27)26(21(28)24-19)11-5-4-10-25-12-8-22-9-13-25;;/h6-7,14-15,22-23H,3-5,8-13H2,1-2H3,(H,24,28);2*1H
InChIKeyWHLYGGDQJREEDK-UHFFFAOYSA-N
XLogP2.68
TPSA82.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 52.68
H-Bond Donors ≤ 53
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-piperazin-1-ylbutyl)-1H-pyrimidine-2,4-dione;dihydrochloride?
The IUPAC name of 6-(3-ethyl-4-methylanilino)-3-(4-piperazin-1-ylbutyl)-1H-pyrimidine-2,4-dione;dihydrochloride (CID 23499112) is 6-(3-ethyl-4-methylanilino)-3-(4-piperazin-1-ylbutyl)-1H-pyrimidine-2,4-dione;dihydrochloride.
What is the SMILES notation for 6-(3-ethyl-4-methylanilino)-3-(4-piperazin-1-ylbutyl)-1H-pyrimidine-2,4-dione;dihydrochloride?
The canonical SMILES for 6-(3-ethyl-4-methylanilino)-3-(4-piperazin-1-ylbutyl)-1H-pyrimidine-2,4-dione;dihydrochloride is CCc1cc(Nc2cc(=O)n(CCCCN3CCNCC3)c(=O)[nH]2)ccc1C.Cl.Cl.
What is the InChIKey of 6-(3-ethyl-4-methylanilino)-3-(4-piperazin-1-ylbutyl)-1H-pyrimidine-2,4-dione;dihydrochloride?
The InChIKey is WHLYGGDQJREEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2.2ClH/c1-3-17-14-18(7-6-16(17)2)23-19-15-20(27)26(21(28)24-19)11-5-4-10-25-12-8-22-9-13-25;;/h6-7,14-15,22-23H,3-5,8-13H2,1-2H3,(H,24,28);2*1H.
What are the key properties of 6-(3-ethyl-4-methylanilino)-3-(4-piperazin-1-ylbutyl)-1H-pyrimidine-2,4-dione;dihydrochloride?
6-(3-ethyl-4-methylanilino)-3-(4-piperazin-1-ylbutyl)-1H-pyrimidine-2,4-dione;dihydrochloride has a molecular weight of 458.43 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-4-methylanilino)-3-(4-piperazin-1-ylbutyl)-1H-pyrimidine-2,4-dione;dihydrochloride is sourced from PubChem (CID 23499112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).