1-[2-(dimethylamino)ethyl]-6-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid

C19H24F3N5O3 — CID 155831102

IUPAC1-[2-(dimethylamino)ethyl]-6-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCn1c2c(ccc1=O)CC(Nc1ncccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O.C2HF3O2/c1-21(2)10-11-22-15-6-5-14(12-13(15)4-7-16(22)23)20-17-18-8-3-9-19-17;3-2(4,5)1(6)7/h3-4,7-9,14H,5-6,10-12H2,1-2H3,(H,18,19,20);(H,6,7)
InChIKeyVMWLSGOJMKGZHF-UHFFFAOYSA-N
MW427.43 g/mol
LogP1.80
Rot. Bonds5

About 1-[2-(dimethylamino)ethyl]-6-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid

1-[2-(dimethylamino)ethyl]-6-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155831102) has the molecular formula C19H24F3N5O3 and a molecular weight of 427.43 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-6-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-6-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155831102
Molecular FormulaC19H24F3N5O3
Molecular Weight427.43 g/mol
Exact Mass427.18
IUPAC Name1-[2-(dimethylamino)ethyl]-6-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCn1c2c(ccc1=O)CC(Nc1ncccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O.C2HF3O2/c1-21(2)10-11-22-15-6-5-14(12-13(15)4-7-16(22)23)20-17-18-8-3-9-19-17;3-2(4,5)1(6)7/h3-4,7-9,14H,5-6,10-12H2,1-2H3,(H,18,19,20);(H,6,7)
InChIKeyVMWLSGOJMKGZHF-UHFFFAOYSA-N
XLogP1.80
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-(dimethylamino)ethyl]-6-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-methyl-2-oxo-N-(1-pyrimidin-2-ylpiperidin-4-yl)pyridine-4-carboxamide
CID 45824515
1-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
CID 53583781
2-oxo-N-(1-pyrimidin-2-ylpiperidin-4-yl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 71894291
6-[(5-Ethylpyrimidin-2-yl)amino]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
CID 118738946
1-Methyl-6-[(5-methylpyrimidin-2-yl)amino]-5,6,7,8-tetrahydroquinolin-2-one
CID 118738949
1-(Cyclopropylmethyl)-6-[(5-methylpyrimidin-2-yl)amino]-5,6,7,8-tetrahydroquinolin-2-one
CID 118738951
6-[(5-Fluoropyrimidin-2-yl)amino]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
CID 118742649
6-[(5-Fluoropyrimidin-2-yl)amino]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
CID 118742648
(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 59374498
4-ethenyl-N-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1-methyl-5-(methylamino)-6-oxopyridine-3-carboxamide
CID 121338433
2-[(2Z,4E)-6-pyrimidin-2-ylhexa-2,4-dien-2-yl]imino-1-[(3R)-3-[[6-(trifluoromethyl)-1,3-dihydroazepin-2-ylidene]amino]piperidin-1-yl]propan-1-one
CID 137317159
[8-[[2-Carboxy-2-(pyrimidin-1-ium-2-ylamino)ethyl]carbamoyl]-6-oxoquinolizin-3-yl]methyl-(diaminomethylidene)azanium;bis(2,2,2-trifluoroacetate)
CID 157760093

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-6-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-6-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid (CID 155831102) is 1-[2-(dimethylamino)ethyl]-6-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-6-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-6-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid is CN(C)CCn1c2c(ccc1=O)CC(Nc1ncccn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-6-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is VMWLSGOJMKGZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O.C2HF3O2/c1-21(2)10-11-22-15-6-5-14(12-13(15)4-7-16(22)23)20-17-18-8-3-9-19-17;3-2(4,5)1(6)7/h3-4,7-9,14H,5-6,10-12H2,1-2H3,(H,18,19,20);(H,6,7).
What are the key properties of 1-[2-(dimethylamino)ethyl]-6-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
1-[2-(dimethylamino)ethyl]-6-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 427.43 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-6-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).