N-[2-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;2,2,2-trifluoroacetic acid

C17H22F3N7O5 — CID 167851145

IUPACN-[2-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;2,2,2-trifluoroacetic acid
SMILESCC(C(=O)N(C)CC(=O)NCc1nc(CN)cc(=O)[nH]1)n1cccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N7O3.C2HF3O2/c1-10(22-5-3-4-18-22)15(25)21(2)9-14(24)17-8-12-19-11(7-16)6-13(23)20-12;3-2(4,5)1(6)7/h3-6,10H,7-9,16H2,1-2H3,(H,17,24)(H,19,20,23);(H,6,7)
InChIKeyJIPNZNPSTXTMHJ-UHFFFAOYSA-N
MW461.40 g/mol
LogP-0.61
Rot. Bonds7

About N-[2-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;2,2,2-trifluoroacetic acid

N-[2-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 167851145) has the molecular formula C17H22F3N7O5 and a molecular weight of 461.40 g/mol. Its IUPAC name is N-[2-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID167851145
Molecular FormulaC17H22F3N7O5
Molecular Weight461.40 g/mol
Exact Mass461.16
IUPAC NameN-[2-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;2,2,2-trifluoroacetic acid
SMILESCC(C(=O)N(C)CC(=O)NCc1nc(CN)cc(=O)[nH]1)n1cccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N7O3.C2HF3O2/c1-10(22-5-3-4-18-22)15(25)21(2)9-14(24)17-8-12-19-11(7-16)6-13(23)20-12;3-2(4,5)1(6)7/h3-6,10H,7-9,16H2,1-2H3,(H,17,24)(H,19,20,23);(H,6,7)
InChIKeyJIPNZNPSTXTMHJ-UHFFFAOYSA-N
XLogP-0.61
TPSA176.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-(6-oxo-3-(1H-pyrazol-1-yl)pyridazin-1(6H)-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 90517614
N-{2-[6-oxo-3-(1H-pyrazol-1-yl)-1,6-dihydropyridazin-1-yl]ethyl}-2-[6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]propanamide
CID 145875509
1-methyl-N-[(4-oxo-9-propan-2-yl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155827580
2-Pyrazol-1-yl-1-[2-(trifluoromethyl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 172894674
2-[(1-Pyrazol-1-ylpropan-2-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 62670893
1-Propan-2-yl-3-(2-pyrazol-1-ylethylamino)pyrazin-2-one
CID 62940231
1-Propan-2-yl-3-(1-pyrazol-1-ylpropan-2-ylamino)pyrazin-2-one
CID 62940390
1-Ethyl-3-(1-pyrazol-1-ylpropan-2-ylamino)pyrazin-2-one
CID 62940391
1-Propyl-3-(1-pyrazol-1-ylpropan-2-ylamino)pyrazin-2-one
CID 62940551
2-[(3-Pyrazol-1-ylbutan-2-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 72043622
2-(6-oxo-3-(1H-pyrazol-1-yl)pyridazin-1(6H)-yl)-N-propylpropanamide
CID 90517530
2-(6-oxo-3-(1H-pyrazol-1-yl)pyridazin-1(6H)-yl)-N-(2-(6-oxopyridazin-1(6H)-yl)ethyl)propanamide
CID 90517634

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;2,2,2-trifluoroacetic acid (CID 167851145) is N-[2-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;2,2,2-trifluoroacetic acid is CC(C(=O)N(C)CC(=O)NCc1nc(CN)cc(=O)[nH]1)n1cccn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is JIPNZNPSTXTMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O3.C2HF3O2/c1-10(22-5-3-4-18-22)15(25)21(2)9-14(24)17-8-12-19-11(7-16)6-13(23)20-12;3-2(4,5)1(6)7/h3-6,10H,7-9,16H2,1-2H3,(H,17,24)(H,19,20,23);(H,6,7).
What are the key properties of N-[2-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;2,2,2-trifluoroacetic acid?
N-[2-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 461.40 g/mol, XLogP of -0.61, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]methylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167851145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).