1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one

C18H19F6N5O2 — CID 11952521

IUPAC1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one
SMILESCC1=CC(=O)N(C[C@@H](N)CC(=O)N2CCc3c(nc(C(F)(F)F)nc3C(F)(F)F)C2)C1
InChIInChI=1S/C18H19F6N5O2/c1-9-4-13(30)29(6-9)7-10(25)5-14(31)28-3-2-11-12(8-28)26-16(18(22,23)24)27-15(11)17(19,20)21/h4,10H,2-3,5-8,25H2,1H3/t10-/m0/s1
InChIKeySISFZRURGIFYER-JTQLQIEISA-N
MW451.37 g/mol
LogP1.90
Rot. Bonds4

About 1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one

1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one (PubChem CID 11952521) has the molecular formula C18H19F6N5O2 and a molecular weight of 451.37 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one
PubChem CID11952521
Molecular FormulaC18H19F6N5O2
Molecular Weight451.37 g/mol
Exact Mass451.14
IUPAC Name1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one
SMILESCC1=CC(=O)N(C[C@@H](N)CC(=O)N2CCc3c(nc(C(F)(F)F)nc3C(F)(F)F)C2)C1
InChIInChI=1S/C18H19F6N5O2/c1-9-4-13(30)29(6-9)7-10(25)5-14(31)28-3-2-11-12(8-28)26-16(18(22,23)24)27-15(11)17(19,20)21/h4,10H,2-3,5-8,25H2,1H3/t10-/m0/s1
InChIKeySISFZRURGIFYER-JTQLQIEISA-N
XLogP1.90
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one with MolForge

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Related Compounds

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1-[(2S)-2-amino-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-fluoro-6-hydroxypiperidin-2-one
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1-[(2S)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one
CID 44126238
1-[(2S)-2-amino-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one
CID 44126239
1-[(2S)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one
CID 59550098
1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3,3-difluoropiperidine-2,6-dione
CID 44126345
1-[3-[[2-(Dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]propyl]-6-methylpyridin-2-one
CID 56742152
N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-4-(1-piperidinyl)butanamide
CID 72873319
1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-dimethylpiperidin-2-one
CID 145982988
1-{2-amino-4-[2,4-bis(trifluoromethyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-4-oxobutyl}-5,5-difluoropiperidin-2-one
CID 72680331

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one?
The IUPAC name of 1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one (CID 11952521) is 1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one?
The canonical SMILES for 1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one is CC1=CC(=O)N(C[C@@H](N)CC(=O)N2CCc3c(nc(C(F)(F)F)nc3C(F)(F)F)C2)C1.
What is the InChIKey of 1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one?
The InChIKey is SISFZRURGIFYER-JTQLQIEISA-N. The full InChI is InChI=1S/C18H19F6N5O2/c1-9-4-13(30)29(6-9)7-10(25)5-14(31)28-3-2-11-12(8-28)26-16(18(22,23)24)27-15(11)17(19,20)21/h4,10H,2-3,5-8,25H2,1H3/t10-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one?
1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one has a molecular weight of 451.37 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 11952521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).