N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]acetamide

C21H24N4O3S — CID 136532009

IUPACN-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]acetamide
SMILESCOc1ccc(C(NC(=O)CN(C)Cc2nc3ccsc3c(=O)[nH]2)C2CC2)cc1
InChIInChI=1S/C21H24N4O3S/c1-25(11-17-22-16-9-10-29-20(16)21(27)23-17)12-18(26)24-19(13-3-4-13)14-5-7-15(28-2)8-6-14/h5-10,13,19H,3-4,11-12H2,1-2H3,(H,24,26)(H,22,23,27)
InChIKeyVKNSPTATTOWMJE-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.69
Rot. Bonds8

About N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]acetamide

N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]acetamide (PubChem CID 136532009) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]acetamide
PubChem CID136532009
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]acetamide
SMILESCOc1ccc(C(NC(=O)CN(C)Cc2nc3ccsc3c(=O)[nH]2)C2CC2)cc1
InChIInChI=1S/C21H24N4O3S/c1-25(11-17-22-16-9-10-29-20(16)21(27)23-17)12-18(26)24-19(13-3-4-13)14-5-7-15(28-2)8-6-14/h5-10,13,19H,3-4,11-12H2,1-2H3,(H,24,26)(H,22,23,27)
InChIKeyVKNSPTATTOWMJE-UHFFFAOYSA-N
XLogP2.69
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 136967428
(3R)-7-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 136696893
2-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
CID 137136908
2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135777080
N,2-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 137294354
1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
CID 137230501
2-[[6-(4-methoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methylamino]-N-propylacetamide
CID 135971039
N,3-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 137294343
2-[(2-cyclopropylpropylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137000182
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,3-diphenylpropanamide
CID 135955544
N-(4-methoxyphenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135836433
methyl 5-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamoyl]thiophene-2-carboxylate
CID 137278323

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]acetamide?
The IUPAC name of N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]acetamide (CID 136532009) is N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]acetamide.
What is the SMILES notation for N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]acetamide?
The canonical SMILES for N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]acetamide is COc1ccc(C(NC(=O)CN(C)Cc2nc3ccsc3c(=O)[nH]2)C2CC2)cc1.
What is the InChIKey of N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]acetamide?
The InChIKey is VKNSPTATTOWMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-25(11-17-22-16-9-10-29-20(16)21(27)23-17)12-18(26)24-19(13-3-4-13)14-5-7-15(28-2)8-6-14/h5-10,13,19H,3-4,11-12H2,1-2H3,(H,24,26)(H,22,23,27).
What are the key properties of N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]acetamide?
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]acetamide has a molecular weight of 412.52 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]acetamide is sourced from PubChem (CID 136532009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).