[(1R)-1-(2-methylsulfanyl-8-propan-2-yloxypyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate

C20H21N3O3S — CID 134406052

IUPAC[(1R)-1-(2-methylsulfanyl-8-propan-2-yloxypyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate
SMILESCSc1ncc2cc([C@@H](C)OC(=O)c3ccccc3)nc(OC(C)C)c2n1
InChIInChI=1S/C20H21N3O3S/c1-12(2)25-18-17-15(11-21-20(23-17)27-4)10-16(22-18)13(3)26-19(24)14-8-6-5-7-9-14/h5-13H,1-4H3/t13-/m1/s1
InChIKeyGWYRFNIWWDQUCR-CYBMUJFWSA-N
MW383.47 g/mol
LogP4.45
Rot. Bonds6

About [(1R)-1-(2-methylsulfanyl-8-propan-2-yloxypyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate

[(1R)-1-(2-methylsulfanyl-8-propan-2-yloxypyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate (PubChem CID 134406052) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is [(1R)-1-(2-methylsulfanyl-8-propan-2-yloxypyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-(2-methylsulfanyl-8-propan-2-yloxypyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate
PubChem CID134406052
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name[(1R)-1-(2-methylsulfanyl-8-propan-2-yloxypyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate
SMILESCSc1ncc2cc([C@@H](C)OC(=O)c3ccccc3)nc(OC(C)C)c2n1
InChIInChI=1S/C20H21N3O3S/c1-12(2)25-18-17-15(11-21-20(23-17)27-4)10-16(22-18)13(3)26-19(24)14-8-6-5-7-9-14/h5-13H,1-4H3/t13-/m1/s1
InChIKeyGWYRFNIWWDQUCR-CYBMUJFWSA-N
XLogP4.45
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R)-1-(2-methylsulfanyl-8-propan-2-yloxypyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate with MolForge

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Related Compounds

[(1R)-1-(2-methylsulfinyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate
CID 134555239
1-[2-(methylamino)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethyl benzoate
CID 170188110
[(1R)-1-(2-methylsulfonyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate
CID 134555215
[(1R)-1-[8-(4-fluoropiperidin-1-yl)-2-methylsulfinylpyrido[3,4-d]pyrimidin-6-yl]ethyl] benzoate
CID 134555236
[(1R)-1-(7-chloro-1-piperidin-1-yl-2,6-naphthyridin-3-yl)ethyl] benzoate
CID 170188116
(2-methylsulfanylpyrimidin-5-yl) benzoate
CID 144595634
1-phenylethyl benzoate
CID 174857426
[(1R)-1-[7-[(4-aminocyclohexyl)amino]-1-(propan-2-ylamino)-2,6-naphthyridin-3-yl]ethyl] benzoate
CID 172548718
[(1S)-1-naphthalen-2-ylethyl] benzoate
CID 10683869
1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl benzoate
CID 167862962
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl benzoate
CID 18155834
1-aminoethyl 2-methylsulfanylpyrimidine-5-carboxylate
CID 141148960

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-methylsulfanyl-8-propan-2-yloxypyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate?
The IUPAC name of [(1R)-1-(2-methylsulfanyl-8-propan-2-yloxypyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate (CID 134406052) is [(1R)-1-(2-methylsulfanyl-8-propan-2-yloxypyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate.
What is the SMILES notation for [(1R)-1-(2-methylsulfanyl-8-propan-2-yloxypyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate?
The canonical SMILES for [(1R)-1-(2-methylsulfanyl-8-propan-2-yloxypyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate is CSc1ncc2cc([C@@H](C)OC(=O)c3ccccc3)nc(OC(C)C)c2n1.
What is the InChIKey of [(1R)-1-(2-methylsulfanyl-8-propan-2-yloxypyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate?
The InChIKey is GWYRFNIWWDQUCR-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-12(2)25-18-17-15(11-21-20(23-17)27-4)10-16(22-18)13(3)26-19(24)14-8-6-5-7-9-14/h5-13H,1-4H3/t13-/m1/s1.
What are the key properties of [(1R)-1-(2-methylsulfanyl-8-propan-2-yloxypyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate?
[(1R)-1-(2-methylsulfanyl-8-propan-2-yloxypyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate has a molecular weight of 383.47 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-methylsulfanyl-8-propan-2-yloxypyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate is sourced from PubChem (CID 134406052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).