methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C19H19BrN4O3S — CID 26454822

IUPACmethyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(NCC(=O)Nc3ccc(Br)cc3C)c2c1C
InChIInChI=1S/C19H19BrN4O3S/c1-9-7-12(20)5-6-13(9)24-14(25)8-21-17-15-10(2)16(19(26)27-4)28-18(15)23-11(3)22-17/h5-7H,8H2,1-4H3,(H,24,25)(H,21,22,23)
InChIKeyPGCFZSVJAOFOHB-UHFFFAOYSA-N
MW463.36 g/mol
LogP4.22
Rot. Bonds5

About methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 26454822) has the molecular formula C19H19BrN4O3S and a molecular weight of 463.36 g/mol. Its IUPAC name is methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID26454822
Molecular FormulaC19H19BrN4O3S
Molecular Weight463.36 g/mol
Exact Mass462.04
IUPAC Namemethyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(NCC(=O)Nc3ccc(Br)cc3C)c2c1C
InChIInChI=1S/C19H19BrN4O3S/c1-9-7-12(20)5-6-13(9)24-14(25)8-21-17-15-10(2)16(19(26)27-4)28-18(15)23-11(3)22-17/h5-7H,8H2,1-4H3,(H,24,25)(H,21,22,23)
InChIKeyPGCFZSVJAOFOHB-UHFFFAOYSA-N
XLogP4.22
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 47054742
2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 122058347
N-(4-bromo-2-methylphenyl)-2-[(6-methyl-2-pyridinyl)amino]acetamide
CID 133313355
N-(4-bromo-2-methylphenyl)-2-[(3-cyano-2-pyridinyl)amino]acetamide
CID 31585343
ethyl 4-[(3-methoxyphenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26442056
N'-(4-bromo-2-methylphenyl)-N-(4-methoxyphenyl)propanediamide
CID 108955636
methyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 8002219
4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-3-methyl-N-propan-2-ylbenzamide
CID 55988825
methyl 2,5-dimethyl-4-[[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133481254
methyl 4-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2403813
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 46481530
methyl 4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133335765

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 26454822) is methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C)nc(NCC(=O)Nc3ccc(Br)cc3C)c2c1C.
What is the InChIKey of methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PGCFZSVJAOFOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O3S/c1-9-7-12(20)5-6-13(9)24-14(25)8-21-17-15-10(2)16(19(26)27-4)28-18(15)23-11(3)22-17/h5-7H,8H2,1-4H3,(H,24,25)(H,21,22,23).
What are the key properties of methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 463.36 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 26454822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).