methyl 2-[(butan-2-ylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C14H19N3O3S — CID 3317665

IUPACmethyl 2-[(butan-2-ylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCC(C)NCc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1
InChIInChI=1S/C14H19N3O3S/c1-5-7(2)15-6-9-16-12(18)10-8(3)11(14(19)20-4)21-13(10)17-9/h7,15H,5-6H2,1-4H3,(H,16,17,18)
InChIKeyMKPABWFAOPJBHC-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.97
Rot. Bonds5

About methyl 2-[(butan-2-ylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2-[(butan-2-ylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 3317665) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl 2-[(butan-2-ylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(butan-2-ylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID3317665
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Namemethyl 2-[(butan-2-ylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCC(C)NCc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1
InChIInChI=1S/C14H19N3O3S/c1-5-7(2)15-6-9-16-12(18)10-8(3)11(14(19)20-4)21-13(10)17-9/h7,15H,5-6H2,1-4H3,(H,16,17,18)
InChIKeyMKPABWFAOPJBHC-UHFFFAOYSA-N
XLogP1.97
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(butan-2-ylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 5-methyl-4-oxo-2-[(propan-2-ylamino)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24714576
methyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8585938
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
methyl 5-methyl-4-oxo-2-[(3-oxopiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2657100
2-[[1-(dimethylamino)propan-2-ylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82937975
2-methoxyethyl 2-[[1-(2-chlorophenyl)ethylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42914043
ethyl 5-methyl-4-oxo-2-(sulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2160992
2-methoxyethyl 2-(2-methoxyethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868269
methyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195609
methyl 2-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602632
methyl 5-methyl-4-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8542021
methyl 2-[(2-fluorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8585091

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(butan-2-ylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[(butan-2-ylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 3317665) is methyl 2-[(butan-2-ylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[(butan-2-ylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[(butan-2-ylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCC(C)NCc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1.
What is the InChIKey of methyl 2-[(butan-2-ylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MKPABWFAOPJBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-5-7(2)15-6-9-16-12(18)10-8(3)11(14(19)20-4)21-13(10)17-9/h7,15H,5-6H2,1-4H3,(H,16,17,18).
What are the key properties of methyl 2-[(butan-2-ylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2-[(butan-2-ylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(butan-2-ylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 3317665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).