N'-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethyl-1-phenylethane-1,2-diamine

C18H22N4S — CID 5164207

IUPACN'-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethyl-1-phenylethane-1,2-diamine
SMILESCc1sc2ncnc(NCC(c3ccccc3)N(C)C)c2c1C
InChIInChI=1S/C18H22N4S/c1-12-13(2)23-18-16(12)17(20-11-21-18)19-10-15(22(3)4)14-8-6-5-7-9-14/h5-9,11,15H,10H2,1-4H3,(H,19,20,21)
InChIKeyJBYBSZIEQWWITL-UHFFFAOYSA-N
MW326.47 g/mol
LogP4.02
Rot. Bonds5

About N'-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethyl-1-phenylethane-1,2-diamine

N'-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethyl-1-phenylethane-1,2-diamine (PubChem CID 5164207) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is N'-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethyl-1-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethyl-1-phenylethane-1,2-diamine
PubChem CID5164207
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC NameN'-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethyl-1-phenylethane-1,2-diamine
SMILESCc1sc2ncnc(NCC(c3ccccc3)N(C)C)c2c1C
InChIInChI=1S/C18H22N4S/c1-12-13(2)23-18-16(12)17(20-11-21-18)19-10-15(22(3)4)14-8-6-5-7-9-14/h5-9,11,15H,10H2,1-4H3,(H,19,20,21)
InChIKeyJBYBSZIEQWWITL-UHFFFAOYSA-N
XLogP4.02
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethyl-1-phenylethane-1,2-diamine?
The IUPAC name of N'-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethyl-1-phenylethane-1,2-diamine (CID 5164207) is N'-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethyl-1-phenylethane-1,2-diamine.
What is the SMILES notation for N'-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethyl-1-phenylethane-1,2-diamine?
The canonical SMILES for N'-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethyl-1-phenylethane-1,2-diamine is Cc1sc2ncnc(NCC(c3ccccc3)N(C)C)c2c1C.
What is the InChIKey of N'-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethyl-1-phenylethane-1,2-diamine?
The InChIKey is JBYBSZIEQWWITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S/c1-12-13(2)23-18-16(12)17(20-11-21-18)19-10-15(22(3)4)14-8-6-5-7-9-14/h5-9,11,15H,10H2,1-4H3,(H,19,20,21).
What are the key properties of N'-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethyl-1-phenylethane-1,2-diamine?
N'-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethyl-1-phenylethane-1,2-diamine has a molecular weight of 326.47 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethyl-1-phenylethane-1,2-diamine is sourced from PubChem (CID 5164207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).