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

C19H25F3N4O3S — CID 134385083

IUPAC5-methyl-3-(2-methylcyclopropyl)-6-(1,3,6-oxadiazepan-3-ylmethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(CN2CCNCOC2)sc2c1c(=O)n(C1CC1C)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C19H25F3N4O3S/c1-11-7-13(11)26-16(27)15-12(2)14(8-24-6-4-23-9-29-10-24)30-17(15)25(18(26)28)5-3-19(20,21)22/h11,13,23H,3-10H2,1-2H3
InChIKeyAMUCNFTUDQIIAG-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.40
Rot. Bonds5

About 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

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 (PubChem CID 134385083) has the molecular formula C19H25F3N4O3S and a molecular weight of 446.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-methyl-3-(2-methylcyclopropyl)-6-(1,3,6-oxadiazepan-3-ylmethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID134385083
Molecular FormulaC19H25F3N4O3S
Molecular Weight446.50 g/mol
Exact Mass446.16
IUPAC Name5-methyl-3-(2-methylcyclopropyl)-6-(1,3,6-oxadiazepan-3-ylmethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(CN2CCNCOC2)sc2c1c(=O)n(C1CC1C)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C19H25F3N4O3S/c1-11-7-13(11)26-16(27)15-12(2)14(8-24-6-4-23-9-29-10-24)30-17(15)25(18(26)28)5-3-19(20,21)22/h11,13,23H,3-10H2,1-2H3
InChIKeyAMUCNFTUDQIIAG-UHFFFAOYSA-N
XLogP2.40
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

1-(2-fluoroethyl)-5-methyl-3-(2-methylcyclopropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134367522
1-(2-methoxyethyl)-5-methyl-3-(2-methylcyclopropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134384614
6-[(2-aminoethylamino)methyl]-1-(3-fluoropropyl)-5-methyl-3-(2-methylcyclopropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134384735
5-methyl-3-(2-methylpropyl)-6-[(2-sulfanylideneimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122575017
3-(2,2-dimethylpropyl)-5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 137276752
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
5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 137276730
tert-butyl N-[[3-cyclopentyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
CID 134367643
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
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
methyl N-[1-[[3-(3,3-difluorocyclobutyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]carbamate
CID 134366537
6-(aminomethyl)-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione;hydrochloride
CID 122575403

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(CN2CCNCOC2)sc2c1c(=O)n(C1CC1C)c(=O)n2CCC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is AMUCNFTUDQIIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O3S/c1-11-7-13(11)26-16(27)15-12(2)14(8-24-6-4-23-9-29-10-24)30-17(15)25(18(26)28)5-3-19(20,21)22/h11,13,23H,3-10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 446.50 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134385083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).