2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

C21H25N3O2S — CID 71888118

IUPAC2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(C(C)(C)C)nc2sc(C(=O)NCc3ccccc3CO)c(C)c12
InChIInChI=1S/C21H25N3O2S/c1-12-16-13(2)23-20(21(3,4)5)24-19(16)27-17(12)18(26)22-10-14-8-6-7-9-15(14)11-25/h6-9,25H,10-11H2,1-5H3,(H,22,26)
InChIKeyYIBUSVRLJYIJHR-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.03
Rot. Bonds4

About 2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 71888118) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID71888118
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(C(C)(C)C)nc2sc(C(=O)NCc3ccccc3CO)c(C)c12
InChIInChI=1S/C21H25N3O2S/c1-12-16-13(2)23-20(21(3,4)5)24-19(16)27-17(12)18(26)22-10-14-8-6-7-9-15(14)11-25/h6-9,25H,10-11H2,1-5H3,(H,22,26)
InChIKeyYIBUSVRLJYIJHR-UHFFFAOYSA-N
XLogP4.03
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

2-tert-butyl-N-[(2-methoxyphenyl)methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 24628423
N-(1,3-benzothiazol-2-ylmethyl)-2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 18270421
2-tert-butyl-4,5-dimethyl-N-[(5-sulfamoylthiophen-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 18286297
2-tert-butyl-4,5-dimethyl-N-(2-quinolin-8-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 18208934
2-tert-butyl-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 30797052
N-[[2-(methoxymethyl)phenyl]methyl]-2,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 32606435
2-tert-butyl-4,5-dimethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 30376117
2-tert-butyl-N-(2-ethylsulfonylphenyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 51113887
2-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 24628421
N-[[2-(difluoromethoxy)phenyl]methyl]-2,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 43057254
2-tert-butyl-4,5-dimethyl-N'-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide
CID 24628588
2-tert-butyl-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 94006747

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 71888118) is 2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(C(C)(C)C)nc2sc(C(=O)NCc3ccccc3CO)c(C)c12.
What is the InChIKey of 2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is YIBUSVRLJYIJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-12-16-13(2)23-20(21(3,4)5)24-19(16)27-17(12)18(26)22-10-14-8-6-7-9-15(14)11-25/h6-9,25H,10-11H2,1-5H3,(H,22,26).
What are the key properties of 2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 71888118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).