2-[(dimethylamino)methyl]-N-(4-hexoxyphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C23H30N4O3S — CID 110500079

IUPAC2-[(dimethylamino)methyl]-N-(4-hexoxyphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCCCCOc1ccc(NC(=O)c2sc3nc(CN(C)C)[nH]c(=O)c3c2C)cc1
InChIInChI=1S/C23H30N4O3S/c1-5-6-7-8-13-30-17-11-9-16(10-12-17)24-22(29)20-15(2)19-21(28)25-18(14-27(3)4)26-23(19)31-20/h9-12H,5-8,13-14H2,1-4H3,(H,24,29)(H,25,26,28)
InChIKeyKLLPSVOZNBGKHJ-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.57
Rot. Bonds10

About 2-[(dimethylamino)methyl]-N-(4-hexoxyphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

2-[(dimethylamino)methyl]-N-(4-hexoxyphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 110500079) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-N-(4-hexoxyphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-N-(4-hexoxyphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID110500079
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name2-[(dimethylamino)methyl]-N-(4-hexoxyphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCCCCOc1ccc(NC(=O)c2sc3nc(CN(C)C)[nH]c(=O)c3c2C)cc1
InChIInChI=1S/C23H30N4O3S/c1-5-6-7-8-13-30-17-11-9-16(10-12-17)24-22(29)20-15(2)19-21(28)25-18(14-27(3)4)26-23(19)31-20/h9-12H,5-8,13-14H2,1-4H3,(H,24,29)(H,25,26,28)
InChIKeyKLLPSVOZNBGKHJ-UHFFFAOYSA-N
XLogP4.57
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(dimethylamino)methyl]-N-(4-hexoxyphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,5-dimethoxyphenyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500137
2-[(dimethylamino)methyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110502938
2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500034
2-benzyl-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 27166756
2-[(dimethylamino)methyl]-5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110503019
2-[(dimethylamino)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110496691
2-(4-fluorophenyl)-N-(4-hexoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108788224
2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110502958
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(2-methoxyethoxy)phenyl]propanamide
CID 55658237
3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499662
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 16571328
N-(4-methoxyphenyl)-4-octoxybenzamide
CID 71343101

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-N-(4-hexoxyphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(dimethylamino)methyl]-N-(4-hexoxyphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 110500079) is 2-[(dimethylamino)methyl]-N-(4-hexoxyphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(dimethylamino)methyl]-N-(4-hexoxyphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(dimethylamino)methyl]-N-(4-hexoxyphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is CCCCCCOc1ccc(NC(=O)c2sc3nc(CN(C)C)[nH]c(=O)c3c2C)cc1.
What is the InChIKey of 2-[(dimethylamino)methyl]-N-(4-hexoxyphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is KLLPSVOZNBGKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-5-6-7-8-13-30-17-11-9-16(10-12-17)24-22(29)20-15(2)19-21(28)25-18(14-27(3)4)26-23(19)31-20/h9-12H,5-8,13-14H2,1-4H3,(H,24,29)(H,25,26,28).
What are the key properties of 2-[(dimethylamino)methyl]-N-(4-hexoxyphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
2-[(dimethylamino)methyl]-N-(4-hexoxyphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-N-(4-hexoxyphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 110500079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).