6-(3-ethyl-4-methylanilino)-3-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1H-pyrimidine-2,4-dione

C29H35FN4O2 — CID 10289026

IUPAC6-(3-ethyl-4-methylanilino)-3-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCCN3CC=C(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C29H35FN4O2/c1-3-22-19-26(12-7-21(22)2)31-27-20-28(35)34(29(36)32-27)16-6-4-5-15-33-17-13-24(14-18-33)23-8-10-25(30)11-9-23/h7-13,19-20,31H,3-6,14-18H2,1-2H3,(H,32,36)
InChIKeyYTDGKAKXSJZKPA-UHFFFAOYSA-N
MW490.62 g/mol
LogP5.25
Rot. Bonds10

About 6-(3-ethyl-4-methylanilino)-3-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1H-pyrimidine-2,4-dione

6-(3-ethyl-4-methylanilino)-3-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1H-pyrimidine-2,4-dione (PubChem CID 10289026) has the molecular formula C29H35FN4O2 and a molecular weight of 490.62 g/mol. Its IUPAC name is 6-(3-ethyl-4-methylanilino)-3-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-ethyl-4-methylanilino)-3-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1H-pyrimidine-2,4-dione
PubChem CID10289026
Molecular FormulaC29H35FN4O2
Molecular Weight490.62 g/mol
Exact Mass490.27
IUPAC Name6-(3-ethyl-4-methylanilino)-3-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCCN3CC=C(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C29H35FN4O2/c1-3-22-19-26(12-7-21(22)2)31-27-20-28(35)34(29(36)32-27)16-6-4-5-15-33-17-13-24(14-18-33)23-8-10-25(30)11-9-23/h7-13,19-20,31H,3-6,14-18H2,1-2H3,(H,32,36)
InChIKeyYTDGKAKXSJZKPA-UHFFFAOYSA-N
XLogP5.25
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3-ethyl-4-methylanilino)-3-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1H-pyrimidine-2,4-dione (CID 10289026) is 6-(3-ethyl-4-methylanilino)-3-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-ethyl-4-methylanilino)-3-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-ethyl-4-methylanilino)-3-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CCCCCN3CC=C(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1C.
What is the InChIKey of 6-(3-ethyl-4-methylanilino)-3-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1H-pyrimidine-2,4-dione?
The InChIKey is YTDGKAKXSJZKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O2/c1-3-22-19-26(12-7-21(22)2)31-27-20-28(35)34(29(36)32-27)16-6-4-5-15-33-17-13-24(14-18-33)23-8-10-25(30)11-9-23/h7-13,19-20,31H,3-6,14-18H2,1-2H3,(H,32,36).
What are the key properties of 6-(3-ethyl-4-methylanilino)-3-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1H-pyrimidine-2,4-dione?
6-(3-ethyl-4-methylanilino)-3-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1H-pyrimidine-2,4-dione has a molecular weight of 490.62 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-4-methylanilino)-3-[5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10289026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).