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

C18H21F6N5O3 — CID 87219730

IUPAC4-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one
SMILESCC1CN(C[C@@H](N)CC(=O)N2CCc3c(nc(C(F)(F)F)nc3C(F)(F)F)C2)C(=O)CO1
InChIInChI=1S/C18H21F6N5O3/c1-9-5-29(14(31)8-32-9)6-10(25)4-13(30)28-3-2-11-12(7-28)26-16(18(22,23)24)27-15(11)17(19,20)21/h9-10H,2-8,25H2,1H3/t9?,10-/m0/s1
InChIKeyGRTILXMIMTVHRS-AXDSSHIGSA-N
MW469.39 g/mol
LogP1.36
Rot. Bonds4

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

4-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one (PubChem CID 87219730) has the molecular formula C18H21F6N5O3 and a molecular weight of 469.39 g/mol. Its IUPAC name is 4-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one.

Molecular Properties

Compound Name4-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one
PubChem CID87219730
Molecular FormulaC18H21F6N5O3
Molecular Weight469.39 g/mol
Exact Mass469.15
IUPAC Name4-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one
SMILESCC1CN(C[C@@H](N)CC(=O)N2CCc3c(nc(C(F)(F)F)nc3C(F)(F)F)C2)C(=O)CO1
InChIInChI=1S/C18H21F6N5O3/c1-9-5-29(14(31)8-32-9)6-10(25)4-13(30)28-3-2-11-12(7-28)26-16(18(22,23)24)27-15(11)17(19,20)21/h9-10H,2-8,25H2,1H3/t9?,10-/m0/s1
InChIKeyGRTILXMIMTVHRS-AXDSSHIGSA-N
XLogP1.36
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-4-methylpyrrolidin-2-one
CID 59774462
4-[(2S)-2-amino-4-[2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one
CID 68641470
(6S)-6-methyl-4-[(2S)-2-(methylamino)-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]morpholin-3-one
CID 143301900
(5R)-1-[(2R)-2-amino-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-methylpiperidin-2-one
CID 87219667
4-[(2S)-2-amino-4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butyl]-6-methylmorpholin-3-one
CID 68635799
[1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
CID 91370658
N-[(2S)-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamate
CID 152750588
1-[(2R)-2-amino-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one
CID 66969213
(3S)-3-amino-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(2-hydroxy-4-methylpyrrol-1-yl)butan-1-one
CID 91169253
1-[(2R)-2-amino-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one
CID 66969236
1-[(2S)-2-amino-4-oxo-4-[2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one
CID 143301882
1-[(2S)-2-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one
CID 11953056

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one?
The IUPAC name of 4-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one (CID 87219730) is 4-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one.
What is the SMILES notation for 4-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one?
The canonical SMILES for 4-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one is CC1CN(C[C@@H](N)CC(=O)N2CCc3c(nc(C(F)(F)F)nc3C(F)(F)F)C2)C(=O)CO1.
What is the InChIKey of 4-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one?
The InChIKey is GRTILXMIMTVHRS-AXDSSHIGSA-N. The full InChI is InChI=1S/C18H21F6N5O3/c1-9-5-29(14(31)8-32-9)6-10(25)4-13(30)28-3-2-11-12(7-28)26-16(18(22,23)24)27-15(11)17(19,20)21/h9-10H,2-8,25H2,1H3/t9?,10-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one?
4-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one has a molecular weight of 469.39 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one is sourced from PubChem (CID 87219730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).