5-methyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid

C20H21N3O3S — CID 118760154

IUPAC5-methyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12
InChIInChI=1S/C20H21N3O3S/c1-13-15-17(22-12-23-18(15)27-16(13)19(24)25)21-11-20(7-9-26-10-8-20)14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyYEUOWHASXHLARJ-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.86
Rot. Bonds5

About 5-methyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid

5-methyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 118760154) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 5-methyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID118760154
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name5-methyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12
InChIInChI=1S/C20H21N3O3S/c1-13-15-17(22-12-23-18(15)27-16(13)19(24)25)21-11-20(7-9-26-10-8-20)14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyYEUOWHASXHLARJ-UHFFFAOYSA-N
XLogP3.86
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42370274
N-(3-ethoxypropyl)-5-methyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 26316209
N,5-dimethyl-4-[(4-phenyloxan-4-yl)methylamino]-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26343814
5-methyl-4-[(4-phenyloxan-4-yl)methylamino]-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 45242480
N-[(4-phenyloxan-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 19578460
N-[(4-phenyloxan-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 19578445
3,6-dimethyl-N-[(4-phenyloxan-4-yl)methyl]pyrazin-2-amine
CID 131920151
4-(1H-imidazol-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 46983153
5-methyl-N-[(1-morpholin-4-ylcyclopentyl)methyl]-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26349314
4-[(3-hydroxy-2-methylpropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 65035176
5-methyl-4-(oxolan-3-ylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 80713163
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 51125575

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 118760154) is 5-methyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12.
What is the InChIKey of 5-methyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is YEUOWHASXHLARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-13-15-17(22-12-23-18(15)27-16(13)19(24)25)21-11-20(7-9-26-10-8-20)14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 5-methyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 118760154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).