propan-2-yl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate

C15H20ClN3O2S — CID 82066346

IUPACpropan-2-yl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc2nc(Cl)nc(NCC(C)C)c12
InChIInChI=1S/C15H20ClN3O2S/c1-7(2)6-17-12-10-9(5)11(14(20)21-8(3)4)22-13(10)19-15(16)18-12/h7-8H,6H2,1-5H3,(H,17,18,19)
InChIKeyDUHDZLUZNYWQRN-UHFFFAOYSA-N
MW341.86 g/mol
LogP4.29
Rot. Bonds5

About propan-2-yl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate

propan-2-yl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 82066346) has the molecular formula C15H20ClN3O2S and a molecular weight of 341.86 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID82066346
Molecular FormulaC15H20ClN3O2S
Molecular Weight341.86 g/mol
Exact Mass341.10
IUPAC Namepropan-2-yl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc2nc(Cl)nc(NCC(C)C)c12
InChIInChI=1S/C15H20ClN3O2S/c1-7(2)6-17-12-10-9(5)11(14(20)21-8(3)4)22-13(10)19-15(16)18-12/h7-8H,6H2,1-5H3,(H,17,18,19)
InChIKeyDUHDZLUZNYWQRN-UHFFFAOYSA-N
XLogP4.29
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 82066547
2-chloro-5,6-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine
CID 82066592
ethyl 4-(tert-butylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 82066692
ethyl 2-chloro-4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 82066698
2-methoxyethyl 4-(2-aminoethylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 82065587
ethyl 4-(2-hydroxypropylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963425
propan-2-yl 4-(3,5-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998739
propan-2-yl 3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxylate
CID 888534
propan-2-yl 2-amino-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 82055597
propan-2-yl 5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 733591
2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 82022279
propan-2-yl 4-[2-hydroxyethyl(methyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28847415

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate (CID 82066346) is propan-2-yl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC(C)C)sc2nc(Cl)nc(NCC(C)C)c12.
What is the InChIKey of propan-2-yl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DUHDZLUZNYWQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2S/c1-7(2)6-17-12-10-9(5)11(14(20)21-8(3)4)22-13(10)19-15(16)18-12/h7-8H,6H2,1-5H3,(H,17,18,19).
What are the key properties of propan-2-yl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
propan-2-yl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 341.86 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 82066346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).