4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C18H24F3N5O4 — CID 155850215

IUPAC4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCCNC(=O)c1cc(-c2cnc(N(C)C)nc2)cn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O2.C2HF3O2/c1-20(2)16-18-9-13(10-19-16)12-8-14(21(3)11-12)15(22)17-6-5-7-23-4;3-2(4,5)1(6)7/h8-11H,5-7H2,1-4H3,(H,17,22);(H,6,7)
InChIKeyBOJPYMVISFKVFG-UHFFFAOYSA-N
MW431.42 g/mol
LogP1.95
Rot. Bonds7

About 4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155850215) has the molecular formula C18H24F3N5O4 and a molecular weight of 431.42 g/mol. Its IUPAC name is 4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155850215
Molecular FormulaC18H24F3N5O4
Molecular Weight431.42 g/mol
Exact Mass431.18
IUPAC Name4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCCNC(=O)c1cc(-c2cnc(N(C)C)nc2)cn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O2.C2HF3O2/c1-20(2)16-18-9-13(10-19-16)12-8-14(21(3)11-12)15(22)17-6-5-7-23-4;3-2(4,5)1(6)7/h8-11H,5-7H2,1-4H3,(H,17,22);(H,6,7)
InChIKeyBOJPYMVISFKVFG-UHFFFAOYSA-N
XLogP1.95
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155850215) is 4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is COCCCNC(=O)c1cc(-c2cnc(N(C)C)nc2)cn1C.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BOJPYMVISFKVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2.C2HF3O2/c1-20(2)16-18-9-13(10-19-16)12-8-14(21(3)11-12)15(22)17-6-5-7-23-4;3-2(4,5)1(6)7/h8-11H,5-7H2,1-4H3,(H,17,22);(H,6,7).
What are the key properties of 4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 431.42 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).