3-(6-oxopyrimidin-1-yl)-N-(5-piperazin-1-yl-2-pyridinyl)propanamide;2,2,2-trifluoroacetic acid

C18H21F3N6O4 — CID 166270194

IUPAC3-(6-oxopyrimidin-1-yl)-N-(5-piperazin-1-yl-2-pyridinyl)propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCn1cnccc1=O)Nc1ccc(N2CCNCC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O2.C2HF3O2/c23-15(4-8-22-12-18-5-3-16(22)24)20-14-2-1-13(11-19-14)21-9-6-17-7-10-21;3-2(4,5)1(6)7/h1-3,5,11-12,17H,4,6-10H2,(H,19,20,23);(H,6,7)
InChIKeyKIOZNHVWMVCPSY-UHFFFAOYSA-N
MW442.40 g/mol
LogP0.71
Rot. Bonds5

About 3-(6-oxopyrimidin-1-yl)-N-(5-piperazin-1-yl-2-pyridinyl)propanamide;2,2,2-trifluoroacetic acid

3-(6-oxopyrimidin-1-yl)-N-(5-piperazin-1-yl-2-pyridinyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 166270194) has the molecular formula C18H21F3N6O4 and a molecular weight of 442.40 g/mol. Its IUPAC name is 3-(6-oxopyrimidin-1-yl)-N-(5-piperazin-1-yl-2-pyridinyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(6-oxopyrimidin-1-yl)-N-(5-piperazin-1-yl-2-pyridinyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID166270194
Molecular FormulaC18H21F3N6O4
Molecular Weight442.40 g/mol
Exact Mass442.16
IUPAC Name3-(6-oxopyrimidin-1-yl)-N-(5-piperazin-1-yl-2-pyridinyl)propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCn1cnccc1=O)Nc1ccc(N2CCNCC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O2.C2HF3O2/c23-15(4-8-22-12-18-5-3-16(22)24)20-14-2-1-13(11-19-14)21-9-6-17-7-10-21;3-2(4,5)1(6)7/h1-3,5,11-12,17H,4,6-10H2,(H,19,20,23);(H,6,7)
InChIKeyKIOZNHVWMVCPSY-UHFFFAOYSA-N
XLogP0.71
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(6-oxopyrimidin-1-yl)-N-(5-piperazin-1-yl-2-pyridinyl)propanamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-(5-piperazin-1-yl-2-pyridinyl)-3-pyrazol-1-ylpropanamide
CID 119494267
N-(5-piperazin-1-yl-2-pyridinyl)-3-pyrazol-1-ylpropanamide;dihydrochloride
CID 119494266
N-(5-piperazin-1-yl-2-pyridinyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 119494193
3-cyclohexyl-N-(5-piperazin-1-yl-2-pyridinyl)propanamide;hydrochloride
CID 119494536
N-(5-piperazin-1-yl-2-pyridinyl)-2-pyrazol-1-ylacetamide
CID 119494481
3-(4-methylphenyl)-N-(5-piperazin-1-yl-2-pyridinyl)propanamide
CID 119494095
N-(5-piperazin-1-yl-2-pyridinyl)-4-(trifluoromethyl)benzamide;hydrochloride
CID 119494136
2-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)acetamide
CID 119260362
N-(5-piperazin-1-yl-2-pyridinyl)-2-(tetrazol-1-yl)acetamide;hydrochloride
CID 119260350
4-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 172895056
N-(5-piperazin-1-yl-2-pyridinyl)-2-(trifluoromethyl)benzamide;hydrochloride
CID 119494232
4-methyl-1-phenyl-N-(5-piperazin-1-yl-2-pyridinyl)pyrazole-3-carboxamide
CID 166238411

Frequently Asked Questions

What is the IUPAC name of 3-(6-oxopyrimidin-1-yl)-N-(5-piperazin-1-yl-2-pyridinyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(6-oxopyrimidin-1-yl)-N-(5-piperazin-1-yl-2-pyridinyl)propanamide;2,2,2-trifluoroacetic acid (CID 166270194) is 3-(6-oxopyrimidin-1-yl)-N-(5-piperazin-1-yl-2-pyridinyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(6-oxopyrimidin-1-yl)-N-(5-piperazin-1-yl-2-pyridinyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(6-oxopyrimidin-1-yl)-N-(5-piperazin-1-yl-2-pyridinyl)propanamide;2,2,2-trifluoroacetic acid is O=C(CCn1cnccc1=O)Nc1ccc(N2CCNCC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(6-oxopyrimidin-1-yl)-N-(5-piperazin-1-yl-2-pyridinyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is KIOZNHVWMVCPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2.C2HF3O2/c23-15(4-8-22-12-18-5-3-16(22)24)20-14-2-1-13(11-19-14)21-9-6-17-7-10-21;3-2(4,5)1(6)7/h1-3,5,11-12,17H,4,6-10H2,(H,19,20,23);(H,6,7).
What are the key properties of 3-(6-oxopyrimidin-1-yl)-N-(5-piperazin-1-yl-2-pyridinyl)propanamide;2,2,2-trifluoroacetic acid?
3-(6-oxopyrimidin-1-yl)-N-(5-piperazin-1-yl-2-pyridinyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 442.40 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxopyrimidin-1-yl)-N-(5-piperazin-1-yl-2-pyridinyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166270194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).