(2S)-8-[[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one

C21H18F5N5O3 — CID 77105227

IUPAC(2S)-8-[[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
SMILESC[C@H]1CCn2c(cc(OCc3cc(F)c(Oc4cnc(C(F)(F)F)nc4)c(F)c3)nc2=O)N1C
InChIInChI=1S/C21H18F5N5O3/c1-11-3-4-31-17(30(11)2)7-16(29-20(31)32)33-10-12-5-14(22)18(15(23)6-12)34-13-8-27-19(28-9-13)21(24,25)26/h5-9,11H,3-4,10H2,1-2H3/t11-/m0/s1
InChIKeyNKHSXGMDJPEAHA-NSHDSACASA-N
MW483.40 g/mol
LogP3.93
Rot. Bonds5

About (2S)-8-[[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one

(2S)-8-[[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one (PubChem CID 77105227) has the molecular formula C21H18F5N5O3 and a molecular weight of 483.40 g/mol. Its IUPAC name is (2S)-8-[[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one.

Molecular Properties

Compound Name(2S)-8-[[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
PubChem CID77105227
Molecular FormulaC21H18F5N5O3
Molecular Weight483.40 g/mol
Exact Mass483.13
IUPAC Name(2S)-8-[[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
SMILESC[C@H]1CCn2c(cc(OCc3cc(F)c(Oc4cnc(C(F)(F)F)nc4)c(F)c3)nc2=O)N1C
InChIInChI=1S/C21H18F5N5O3/c1-11-3-4-31-17(30(11)2)7-16(29-20(31)32)33-10-12-5-14(22)18(15(23)6-12)34-13-8-27-19(28-9-13)21(24,25)26/h5-9,11H,3-4,10H2,1-2H3/t11-/m0/s1
InChIKeyNKHSXGMDJPEAHA-NSHDSACASA-N
XLogP3.93
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-8-[[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one with MolForge

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Related Compounds

(2R)-8-[[4-(3,4-difluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 90304105
(2R)-8-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 77105028
11-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118686206
8-[dideuterio-(3,5-difluorophenyl)methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 90304062
(2S)-8-[dideuterio-(2,4,5-trifluorophenyl)methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one;sulfane
CID 157349226
(2S)-7-[(3,4-difluorophenyl)methoxy]-1,2-dimethyl-2,3-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 86728343
7-[[3,5-difluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]methoxy]-1-methyl-2,3-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 145003519
3-[(1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile
CID 90304080
3-[[(2S)-1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl]oxymethyl]benzonitrile
CID 77107603
11-[[3,5-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118685981
3-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7,8,8-trimethyl-5,6,7,9-tetrahydropyrimido[1,6-a]azepin-1-one
CID 123657518
11-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 161238439

Frequently Asked Questions

What is the IUPAC name of (2S)-8-[[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one?
The IUPAC name of (2S)-8-[[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one (CID 77105227) is (2S)-8-[[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one.
What is the SMILES notation for (2S)-8-[[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one?
The canonical SMILES for (2S)-8-[[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one is C[C@H]1CCn2c(cc(OCc3cc(F)c(Oc4cnc(C(F)(F)F)nc4)c(F)c3)nc2=O)N1C.
What is the InChIKey of (2S)-8-[[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one?
The InChIKey is NKHSXGMDJPEAHA-NSHDSACASA-N. The full InChI is InChI=1S/C21H18F5N5O3/c1-11-3-4-31-17(30(11)2)7-16(29-20(31)32)33-10-12-5-14(22)18(15(23)6-12)34-13-8-27-19(28-9-13)21(24,25)26/h5-9,11H,3-4,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-8-[[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one?
(2S)-8-[[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one has a molecular weight of 483.40 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-[[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one is sourced from PubChem (CID 77105227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).