6-[[[amino(methoxy)methyl]-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]amino]methyl]-5-methyl-3-(2-methylcyclopropyl)-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione

C22H34F3N5O6S — CID 162607532

IUPAC6-[[[amino(methoxy)methyl]-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]amino]methyl]-5-methyl-3-(2-methylcyclopropyl)-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOC(N)N(Cc1sc2c(c1C)c(=O)n(C1CC1C)c(=O)n2CCOC(F)(F)F)NC(O)OC(C)(C)C
InChIInChI=1S/C22H34F3N5O6S/c1-11-9-13(11)30-16(31)15-12(2)14(10-29(18(26)34-6)27-19(32)36-21(3,4)5)37-17(15)28(20(30)33)7-8-35-22(23,24)25/h11,13,18-19,27,32H,7-10,26H2,1-6H3
InChIKeyJOVWFGLURJKDNR-UHFFFAOYSA-N
MW553.60 g/mol
LogP1.94
Rot. Bonds11

About 6-[[[amino(methoxy)methyl]-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]amino]methyl]-5-methyl-3-(2-methylcyclopropyl)-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione

6-[[[amino(methoxy)methyl]-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]amino]methyl]-5-methyl-3-(2-methylcyclopropyl)-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 162607532) has the molecular formula C22H34F3N5O6S and a molecular weight of 553.60 g/mol. Its IUPAC name is 6-[[[amino(methoxy)methyl]-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]amino]methyl]-5-methyl-3-(2-methylcyclopropyl)-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[[amino(methoxy)methyl]-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]amino]methyl]-5-methyl-3-(2-methylcyclopropyl)-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID162607532
Molecular FormulaC22H34F3N5O6S
Molecular Weight553.60 g/mol
Exact Mass553.22
IUPAC Name6-[[[amino(methoxy)methyl]-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]amino]methyl]-5-methyl-3-(2-methylcyclopropyl)-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOC(N)N(Cc1sc2c(c1C)c(=O)n(C1CC1C)c(=O)n2CCOC(F)(F)F)NC(O)OC(C)(C)C
InChIInChI=1S/C22H34F3N5O6S/c1-11-9-13(11)30-16(31)15-12(2)14(10-29(18(26)34-6)27-19(32)36-21(3,4)5)37-17(15)28(20(30)33)7-8-35-22(23,24)25/h11,13,18-19,27,32H,7-10,26H2,1-6H3
InChIKeyJOVWFGLURJKDNR-UHFFFAOYSA-N
XLogP1.94
TPSA133.21 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.60
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[[[amino(methoxy)methyl]-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]amino]methyl]-5-methyl-3-(2-methylcyclopropyl)-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]urea
CID 134385030
1-(tert-butylamino)-1-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-6-yl]methyl]urea
CID 150700700
tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-[2-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate
CID 134384622
6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134366703
tert-butyl N-[carbamoyl-[[3-(2-methoxycyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate
CID 134385036
6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 158683083
6-[(2-aminoethylamino)methyl]-1-(3-fluoropropyl)-5-methyl-3-(2-methylcyclopropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134384735
1-(2-methoxyethyl)-5-methyl-3-(2-methylcyclopropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134384614
tert-butyl N-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
CID 134385443
tert-butyl-[[3-(2-ethylcyclopropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
CID 134366454
5-methyl-3-(2-methylcyclopropyl)-6-(1,3,6-oxadiazepan-3-ylmethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134385083
tert-butyl 2-[[1-ethyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
CID 157261503

Frequently Asked Questions

What is the IUPAC name of 6-[[[amino(methoxy)methyl]-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]amino]methyl]-5-methyl-3-(2-methylcyclopropyl)-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[[[amino(methoxy)methyl]-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]amino]methyl]-5-methyl-3-(2-methylcyclopropyl)-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 162607532) is 6-[[[amino(methoxy)methyl]-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]amino]methyl]-5-methyl-3-(2-methylcyclopropyl)-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[[amino(methoxy)methyl]-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]amino]methyl]-5-methyl-3-(2-methylcyclopropyl)-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[[[amino(methoxy)methyl]-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]amino]methyl]-5-methyl-3-(2-methylcyclopropyl)-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione is COC(N)N(Cc1sc2c(c1C)c(=O)n(C1CC1C)c(=O)n2CCOC(F)(F)F)NC(O)OC(C)(C)C.
What is the InChIKey of 6-[[[amino(methoxy)methyl]-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]amino]methyl]-5-methyl-3-(2-methylcyclopropyl)-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is JOVWFGLURJKDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N5O6S/c1-11-9-13(11)30-16(31)15-12(2)14(10-29(18(26)34-6)27-19(32)36-21(3,4)5)37-17(15)28(20(30)33)7-8-35-22(23,24)25/h11,13,18-19,27,32H,7-10,26H2,1-6H3.
What are the key properties of 6-[[[amino(methoxy)methyl]-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]amino]methyl]-5-methyl-3-(2-methylcyclopropyl)-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione?
6-[[[amino(methoxy)methyl]-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]amino]methyl]-5-methyl-3-(2-methylcyclopropyl)-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 553.60 g/mol, XLogP of 1.94, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[amino(methoxy)methyl]-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]amino]methyl]-5-methyl-3-(2-methylcyclopropyl)-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 162607532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).