N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidine-6-carboxamide

C20H22N4O2S — CID 118755794

IUPACN-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESC=CCNc1ncnc2sc(C(=O)N(C)CC(O)c3ccccc3)c(C)c12
InChIInChI=1S/C20H22N4O2S/c1-4-10-21-18-16-13(2)17(27-19(16)23-12-22-18)20(26)24(3)11-15(25)14-8-6-5-7-9-14/h4-9,12,15,25H,1,10-11H2,2-3H3,(H,21,22,23)
InChIKeyWTKUSARKGOWFKM-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.40
Rot. Bonds7

About N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidine-6-carboxamide

N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 118755794) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID118755794
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESC=CCNc1ncnc2sc(C(=O)N(C)CC(O)c3ccccc3)c(C)c12
InChIInChI=1S/C20H22N4O2S/c1-4-10-21-18-16-13(2)17(27-19(16)23-12-22-18)20(26)24(3)11-15(25)14-8-6-5-7-9-14/h4-9,12,15,25H,1,10-11H2,2-3H3,(H,21,22,23)
InChIKeyWTKUSARKGOWFKM-UHFFFAOYSA-N
XLogP3.40
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxypropyl)-5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45220552
4-(ethylamino)-N-(2-methoxyethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 42319443
N-butyl-4-[(2-methoxyphenyl)methylamino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 42472593
[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 26345746
4-(ethylamino)-5-methyl-N-(3-methylbutyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 25294318
[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone
CID 26350544
N-butyl-N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42370274
4-[2-(3,4-dimethoxyphenyl)ethylamino]-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 42248244
N-benzyl-N,5-dimethyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42418902
N,5-dimethyl-N-(2-methylpropyl)-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45217474
N,5-dimethyl-4-(pyridin-2-ylmethylamino)-N-(1-thiophen-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45227243
4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 26359352

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidine-6-carboxamide (CID 118755794) is N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidine-6-carboxamide is C=CCNc1ncnc2sc(C(=O)N(C)CC(O)c3ccccc3)c(C)c12.
What is the InChIKey of N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is WTKUSARKGOWFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-4-10-21-18-16-13(2)17(27-19(16)23-12-22-18)20(26)24(3)11-15(25)14-8-6-5-7-9-14/h4-9,12,15,25H,1,10-11H2,2-3H3,(H,21,22,23).
What are the key properties of N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 118755794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).