2-benzyl-N-(5-chloro-2,4-dimethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

C23H22ClN3O2S — CID 4197473

IUPAC2-benzyl-N-(5-chloro-2,4-dimethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(OC)c(Nc2nc(Cc3ccccc3)nc3sc(C)c(C)c23)cc1Cl
InChIInChI=1S/C23H22ClN3O2S/c1-13-14(2)30-23-21(13)22(26-20(27-23)10-15-8-6-5-7-9-15)25-17-11-16(24)18(28-3)12-19(17)29-4/h5-9,11-12H,10H2,1-4H3,(H,25,26,27)
InChIKeyOFGJJDOALLRPFV-UHFFFAOYSA-N
MW439.97 g/mol
LogP6.31
Rot. Bonds6

About 2-benzyl-N-(5-chloro-2,4-dimethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

2-benzyl-N-(5-chloro-2,4-dimethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 4197473) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is 2-benzyl-N-(5-chloro-2,4-dimethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-benzyl-N-(5-chloro-2,4-dimethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
PubChem CID4197473
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC Name2-benzyl-N-(5-chloro-2,4-dimethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(OC)c(Nc2nc(Cc3ccccc3)nc3sc(C)c(C)c23)cc1Cl
InChIInChI=1S/C23H22ClN3O2S/c1-13-14(2)30-23-21(13)22(26-20(27-23)10-15-8-6-5-7-9-15)25-17-11-16(24)18(28-3)12-19(17)29-4/h5-9,11-12H,10H2,1-4H3,(H,25,26,27)
InChIKeyOFGJJDOALLRPFV-UHFFFAOYSA-N
XLogP6.31
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzyl-N-(2,5-dimethylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91964637
N-(3-chloro-4-methoxyphenyl)-2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91965444
2-benzyl-N-[(4-methoxyphenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91964672
2-benzyl-N-(4-bromophenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91964603
N-(2-chlorophenyl)-2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91965399
2-benzyl-5,6-dimethyl-N-propan-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 91964645
2-benzyl-N-[2-(3-methoxyphenyl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91964678
N-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 91964658
2-benzyl-N-(3-chloro-4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 91964960
2-benzyl-N-cyclopentyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91964687
2-benzyl-5,6-dimethyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine
CID 91964684
4-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 91964726

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(5-chloro-2,4-dimethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-benzyl-N-(5-chloro-2,4-dimethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (CID 4197473) is 2-benzyl-N-(5-chloro-2,4-dimethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-benzyl-N-(5-chloro-2,4-dimethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-benzyl-N-(5-chloro-2,4-dimethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is COc1cc(OC)c(Nc2nc(Cc3ccccc3)nc3sc(C)c(C)c23)cc1Cl.
What is the InChIKey of 2-benzyl-N-(5-chloro-2,4-dimethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is OFGJJDOALLRPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c1-13-14(2)30-23-21(13)22(26-20(27-23)10-15-8-6-5-7-9-15)25-17-11-16(24)18(28-3)12-19(17)29-4/h5-9,11-12H,10H2,1-4H3,(H,25,26,27).
What are the key properties of 2-benzyl-N-(5-chloro-2,4-dimethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
2-benzyl-N-(5-chloro-2,4-dimethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 439.97 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(5-chloro-2,4-dimethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4197473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).