2-[(1R)-1-(4-cyclobutyloxy-3-fluoroanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C20H22FN3O2S — CID 99813700

IUPAC2-[(1R)-1-(4-cyclobutyloxy-3-fluoroanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@@H](C)Nc3ccc(OC4CCC4)c(F)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H22FN3O2S/c1-10-12(3)27-20-17(10)19(25)23-18(24-20)11(2)22-13-7-8-16(15(21)9-13)26-14-5-4-6-14/h7-9,11,14,22H,4-6H2,1-3H3,(H,23,24,25)/t11-/m1/s1
InChIKeyXRSFOHRVTZHOGN-LLVKDONJSA-N
MW387.48 g/mol
LogP4.84
Rot. Bonds5

About 2-[(1R)-1-(4-cyclobutyloxy-3-fluoroanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(1R)-1-(4-cyclobutyloxy-3-fluoroanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 99813700) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[(1R)-1-(4-cyclobutyloxy-3-fluoroanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-(4-cyclobutyloxy-3-fluoroanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID99813700
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC Name2-[(1R)-1-(4-cyclobutyloxy-3-fluoroanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@@H](C)Nc3ccc(OC4CCC4)c(F)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H22FN3O2S/c1-10-12(3)27-20-17(10)19(25)23-18(24-20)11(2)22-13-7-8-16(15(21)9-13)26-14-5-4-6-14/h7-9,11,14,22H,4-6H2,1-3H3,(H,23,24,25)/t11-/m1/s1
InChIKeyXRSFOHRVTZHOGN-LLVKDONJSA-N
XLogP4.84
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-(3-chloro-4-methoxyanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 25493096
2-[(1R)-1-(2,3-dihydro-1H-inden-5-ylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 31392677
5,6-dimethyl-2-[(1R)-1-(4-propan-2-ylanilino)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 25329673
2-[(1S)-1-[4-[(2S)-butan-2-yl]anilino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 25353918
2-[(1R)-1-[4-[(2R)-butan-2-yl]anilino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 25353920
5,6-dimethyl-2-[(1R)-1-[4-(2-methyl-1,3-thiazol-4-yl)anilino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 94447538
2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenoxy]benzonitrile
CID 47486377
5,6-dimethyl-2-[(1S)-1-[4-(2-methylanilino)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 52506824
5,6-dimethyl-2-[(1R)-1-(2-phenylsulfanylanilino)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2546403
2-[1-(2,4-dibromophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24685490
2-[(1R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 98938128
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate
CID 7839252

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(4-cyclobutyloxy-3-fluoroanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1R)-1-(4-cyclobutyloxy-3-fluoroanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 99813700) is 2-[(1R)-1-(4-cyclobutyloxy-3-fluoroanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1R)-1-(4-cyclobutyloxy-3-fluoroanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1R)-1-(4-cyclobutyloxy-3-fluoroanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc([C@@H](C)Nc3ccc(OC4CCC4)c(F)c3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(1R)-1-(4-cyclobutyloxy-3-fluoroanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XRSFOHRVTZHOGN-LLVKDONJSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c1-10-12(3)27-20-17(10)19(25)23-18(24-20)11(2)22-13-7-8-16(15(21)9-13)26-14-5-4-6-14/h7-9,11,14,22H,4-6H2,1-3H3,(H,23,24,25)/t11-/m1/s1.
What are the key properties of 2-[(1R)-1-(4-cyclobutyloxy-3-fluoroanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(1R)-1-(4-cyclobutyloxy-3-fluoroanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 387.48 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(4-cyclobutyloxy-3-fluoroanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 99813700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).