methyl 4-[(2-chlorophenyl)methylamino]-2-[[(2-chlorophenyl)methylamino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C24H22Cl2N4O2S — CID 2090073

IUPACmethyl 4-[(2-chlorophenyl)methylamino]-2-[[(2-chlorophenyl)methylamino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(CNCc3ccccc3Cl)nc(NCc3ccccc3Cl)c2c1C
InChIInChI=1S/C24H22Cl2N4O2S/c1-14-20-22(28-12-16-8-4-6-10-18(16)26)29-19(30-23(20)33-21(14)24(31)32-2)13-27-11-15-7-3-5-9-17(15)25/h3-10,27H,11-13H2,1-2H3,(H,28,29,30)
InChIKeyYFYALVMJMMVALK-UHFFFAOYSA-N
MW501.44 g/mol
LogP6.00
Rot. Bonds8

About methyl 4-[(2-chlorophenyl)methylamino]-2-[[(2-chlorophenyl)methylamino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[(2-chlorophenyl)methylamino]-2-[[(2-chlorophenyl)methylamino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2090073) has the molecular formula C24H22Cl2N4O2S and a molecular weight of 501.44 g/mol. Its IUPAC name is methyl 4-[(2-chlorophenyl)methylamino]-2-[[(2-chlorophenyl)methylamino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-chlorophenyl)methylamino]-2-[[(2-chlorophenyl)methylamino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2090073
Molecular FormulaC24H22Cl2N4O2S
Molecular Weight501.44 g/mol
Exact Mass500.08
IUPAC Namemethyl 4-[(2-chlorophenyl)methylamino]-2-[[(2-chlorophenyl)methylamino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(CNCc3ccccc3Cl)nc(NCc3ccccc3Cl)c2c1C
InChIInChI=1S/C24H22Cl2N4O2S/c1-14-20-22(28-12-16-8-4-6-10-18(16)26)29-19(30-23(20)33-21(14)24(31)32-2)13-27-11-15-7-3-5-9-17(15)25/h3-10,27H,11-13H2,1-2H3,(H,28,29,30)
InChIKeyYFYALVMJMMVALK-UHFFFAOYSA-N
XLogP6.00
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.44
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(2-chlorophenyl)methylamino]-2-[[(2-chlorophenyl)methylamino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[[(2-chlorophenyl)methylamino]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 2125559
2-chloro-N-[(2-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 82066631
ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 23764717
methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 106696757
methyl 2-[4-(benzylamino)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]acetate
CID 4549818
N-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 39084644
6-chloro-N-[(2-chlorophenyl)methyl]-2,5-dimethylpyrimidin-4-amine
CID 63727891
ethyl 2-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103936
ethyl 4-[(2-ethoxy-2-oxoethyl)amino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 6615492
methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 103894493
10-benzyl-N-[(2-chlorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965954
methyl 2-[(2-chlorophenyl)methylamino]benzoate
CID 43087858

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chlorophenyl)methylamino]-2-[[(2-chlorophenyl)methylamino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[(2-chlorophenyl)methylamino]-2-[[(2-chlorophenyl)methylamino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 2090073) is methyl 4-[(2-chlorophenyl)methylamino]-2-[[(2-chlorophenyl)methylamino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[(2-chlorophenyl)methylamino]-2-[[(2-chlorophenyl)methylamino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[(2-chlorophenyl)methylamino]-2-[[(2-chlorophenyl)methylamino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(CNCc3ccccc3Cl)nc(NCc3ccccc3Cl)c2c1C.
What is the InChIKey of methyl 4-[(2-chlorophenyl)methylamino]-2-[[(2-chlorophenyl)methylamino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is YFYALVMJMMVALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O2S/c1-14-20-22(28-12-16-8-4-6-10-18(16)26)29-19(30-23(20)33-21(14)24(31)32-2)13-27-11-15-7-3-5-9-17(15)25/h3-10,27H,11-13H2,1-2H3,(H,28,29,30).
What are the key properties of methyl 4-[(2-chlorophenyl)methylamino]-2-[[(2-chlorophenyl)methylamino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[(2-chlorophenyl)methylamino]-2-[[(2-chlorophenyl)methylamino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 501.44 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chlorophenyl)methylamino]-2-[[(2-chlorophenyl)methylamino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2090073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).