6-amino-1-benzyl-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione;N-(2,2,2-trifluoroethyl)formamide

C23H30F3N5O4 — CID 169168066

IUPAC6-amino-1-benzyl-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione;N-(2,2,2-trifluoroethyl)formamide
SMILESCCn1c(=O)c(C(=O)CN2CCCCC2)c(N)n(Cc2ccccc2)c1=O.O=CNCC(F)(F)F
InChIInChI=1S/C20H26N4O3.C3H4F3NO/c1-2-23-19(26)17(16(25)14-22-11-7-4-8-12-22)18(21)24(20(23)27)13-15-9-5-3-6-10-15;4-3(5,6)1-7-2-8/h3,5-6,9-10H,2,4,7-8,11-14,21H2,1H3;2H,1H2,(H,7,8)
InChIKeyQXVFAHNMDAQRRL-UHFFFAOYSA-N
MW497.52 g/mol
LogP1.62
Rot. Bonds8

About 6-amino-1-benzyl-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione;N-(2,2,2-trifluoroethyl)formamide

6-amino-1-benzyl-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione;N-(2,2,2-trifluoroethyl)formamide (PubChem CID 169168066) has the molecular formula C23H30F3N5O4 and a molecular weight of 497.52 g/mol. Its IUPAC name is 6-amino-1-benzyl-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione;N-(2,2,2-trifluoroethyl)formamide.

Molecular Properties

Compound Name6-amino-1-benzyl-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione;N-(2,2,2-trifluoroethyl)formamide
PubChem CID169168066
Molecular FormulaC23H30F3N5O4
Molecular Weight497.52 g/mol
Exact Mass497.22
IUPAC Name6-amino-1-benzyl-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione;N-(2,2,2-trifluoroethyl)formamide
SMILESCCn1c(=O)c(C(=O)CN2CCCCC2)c(N)n(Cc2ccccc2)c1=O.O=CNCC(F)(F)F
InChIInChI=1S/C20H26N4O3.C3H4F3NO/c1-2-23-19(26)17(16(25)14-22-11-7-4-8-12-22)18(21)24(20(23)27)13-15-9-5-3-6-10-15;4-3(5,6)1-7-2-8/h3,5-6,9-10H,2,4,7-8,11-14,21H2,1H3;2H,1H2,(H,7,8)
InChIKeyQXVFAHNMDAQRRL-UHFFFAOYSA-N
XLogP1.62
TPSA119.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione;N-(2,2,2-trifluoroethyl)formamide?
The IUPAC name of 6-amino-1-benzyl-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione;N-(2,2,2-trifluoroethyl)formamide (CID 169168066) is 6-amino-1-benzyl-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione;N-(2,2,2-trifluoroethyl)formamide.
What is the SMILES notation for 6-amino-1-benzyl-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione;N-(2,2,2-trifluoroethyl)formamide?
The canonical SMILES for 6-amino-1-benzyl-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione;N-(2,2,2-trifluoroethyl)formamide is CCn1c(=O)c(C(=O)CN2CCCCC2)c(N)n(Cc2ccccc2)c1=O.O=CNCC(F)(F)F.
What is the InChIKey of 6-amino-1-benzyl-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione;N-(2,2,2-trifluoroethyl)formamide?
The InChIKey is QXVFAHNMDAQRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.C3H4F3NO/c1-2-23-19(26)17(16(25)14-22-11-7-4-8-12-22)18(21)24(20(23)27)13-15-9-5-3-6-10-15;4-3(5,6)1-7-2-8/h3,5-6,9-10H,2,4,7-8,11-14,21H2,1H3;2H,1H2,(H,7,8).
What are the key properties of 6-amino-1-benzyl-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione;N-(2,2,2-trifluoroethyl)formamide?
6-amino-1-benzyl-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione;N-(2,2,2-trifluoroethyl)formamide has a molecular weight of 497.52 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione;N-(2,2,2-trifluoroethyl)formamide is sourced from PubChem (CID 169168066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).