4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide

C21H24N4O4S — CID 25290052

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(CCO)C(C)C)sc2ncnc(NCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C21H24N4O4S/c1-12(2)25(6-7-26)21(27)18-13(3)17-19(23-10-24-20(17)30-18)22-9-14-4-5-15-16(8-14)29-11-28-15/h4-5,8,10,12,26H,6-7,9,11H2,1-3H3,(H,22,23,24)
InChIKeyZOTYNFPOWQJAGR-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.18
Rot. Bonds7

About 4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide

4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 25290052) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID25290052
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(CCO)C(C)C)sc2ncnc(NCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C21H24N4O4S/c1-12(2)25(6-7-26)21(27)18-13(3)17-19(23-10-24-20(17)30-18)22-9-14-4-5-15-16(8-14)29-11-28-15/h4-5,8,10,12,26H,6-7,9,11H2,1-3H3,(H,22,23,24)
InChIKeyZOTYNFPOWQJAGR-UHFFFAOYSA-N
XLogP3.18
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 26399930
4-(1-benzothiophen-2-ylmethylamino)-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 26399311
4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 118757074
4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26350020
N-(2-hydroxyethyl)-4-(2-methoxyethylamino)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 26279359
N-(2-methoxyethyl)-5-methyl-N-propan-2-yl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26396838
2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010040
ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 134032211
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
4-[(3-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26318634
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 22542640
N,N-diethyl-5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 56918848

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide (CID 25290052) is 4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)N(CCO)C(C)C)sc2ncnc(NCc3ccc4c(c3)OCO4)c12.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZOTYNFPOWQJAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-12(2)25(6-7-26)21(27)18-13(3)17-19(23-10-24-20(17)30-18)22-9-14-4-5-15-16(8-14)29-11-28-15/h4-5,8,10,12,26H,6-7,9,11H2,1-3H3,(H,22,23,24).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide?
4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 25290052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).