1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine

C18H22N4O2S — CID 4797534

IUPAC1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine
SMILESCOc1ccc(C(CNc2ncnc3sccc23)N(C)C)cc1OC
InChIInChI=1S/C18H22N4O2S/c1-22(2)14(12-5-6-15(23-3)16(9-12)24-4)10-19-17-13-7-8-25-18(13)21-11-20-17/h5-9,11,14H,10H2,1-4H3,(H,19,20,21)
InChIKeyZKZWLOXCYSQKTI-UHFFFAOYSA-N
MW358.47 g/mol
LogP3.42
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine

1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine (PubChem CID 4797534) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine
PubChem CID4797534
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine
SMILESCOc1ccc(C(CNc2ncnc3sccc23)N(C)C)cc1OC
InChIInChI=1S/C18H22N4O2S/c1-22(2)14(12-5-6-15(23-3)16(9-12)24-4)10-19-17-13-7-8-25-18(13)21-11-20-17/h5-9,11,14H,10H2,1-4H3,(H,19,20,21)
InChIKeyZKZWLOXCYSQKTI-UHFFFAOYSA-N
XLogP3.42
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine (CID 4797534) is 1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine is COc1ccc(C(CNc2ncnc3sccc23)N(C)C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine?
The InChIKey is ZKZWLOXCYSQKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-22(2)14(12-5-6-15(23-3)16(9-12)24-4)10-19-17-13-7-8-25-18(13)21-11-20-17/h5-9,11,14H,10H2,1-4H3,(H,19,20,21).
What are the key properties of 1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine?
1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine has a molecular weight of 358.47 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine is sourced from PubChem (CID 4797534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).