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

C25H33N7O2 — CID 11134376

IUPAC6-(3-ethyl-4-methylanilino)-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4ncccn4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C25H33N7O2/c1-3-20-17-21(8-7-19(20)2)28-22-18-23(33)32(25(34)29-22)12-5-4-11-30-13-15-31(16-14-30)24-26-9-6-10-27-24/h6-10,17-18,28H,3-5,11-16H2,1-2H3,(H,29,34)
InChIKeySUICSKLUDUYMQZ-UHFFFAOYSA-N
MW463.59 g/mol
LogP2.54
Rot. Bonds9

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

6-(3-ethyl-4-methylanilino)-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-pyrimidine-2,4-dione (PubChem CID 11134376) has the molecular formula C25H33N7O2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 6-(3-ethyl-4-methylanilino)-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-ethyl-4-methylanilino)-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-pyrimidine-2,4-dione
PubChem CID11134376
Molecular FormulaC25H33N7O2
Molecular Weight463.59 g/mol
Exact Mass463.27
IUPAC Name6-(3-ethyl-4-methylanilino)-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4ncccn4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C25H33N7O2/c1-3-20-17-21(8-7-19(20)2)28-22-18-23(33)32(25(34)29-22)12-5-4-11-30-13-15-31(16-14-30)24-26-9-6-10-27-24/h6-10,17-18,28H,3-5,11-16H2,1-2H3,(H,29,34)
InChIKeySUICSKLUDUYMQZ-UHFFFAOYSA-N
XLogP2.54
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3-ethyl-4-methylanilino)-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-pyrimidine-2,4-dione (CID 11134376) is 6-(3-ethyl-4-methylanilino)-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-ethyl-4-methylanilino)-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-ethyl-4-methylanilino)-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4ncccn4)CC3)c(=O)[nH]2)ccc1C.
What is the InChIKey of 6-(3-ethyl-4-methylanilino)-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-pyrimidine-2,4-dione?
The InChIKey is SUICSKLUDUYMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O2/c1-3-20-17-21(8-7-19(20)2)28-22-18-23(33)32(25(34)29-22)12-5-4-11-30-13-15-31(16-14-30)24-26-9-6-10-27-24/h6-10,17-18,28H,3-5,11-16H2,1-2H3,(H,29,34).
What are the key properties of 6-(3-ethyl-4-methylanilino)-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-pyrimidine-2,4-dione?
6-(3-ethyl-4-methylanilino)-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-pyrimidine-2,4-dione has a molecular weight of 463.59 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-4-methylanilino)-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11134376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).