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

C13H19ClN4S — CID 82309508

IUPACN-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCc1sc2nc(NCCCN(C)C)nc(Cl)c2c1C
InChIInChI=1S/C13H19ClN4S/c1-8-9(2)19-12-10(8)11(14)16-13(17-12)15-6-5-7-18(3)4/h5-7H2,1-4H3,(H,15,16,17)
InChIKeyNTAUBNLOFWDGML-UHFFFAOYSA-N
MW298.84 g/mol
LogP3.33
Rot. Bonds5

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

N-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 82309508) has the molecular formula C13H19ClN4S and a molecular weight of 298.84 g/mol. Its IUPAC name is N-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID82309508
Molecular FormulaC13H19ClN4S
Molecular Weight298.84 g/mol
Exact Mass298.10
IUPAC NameN-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCc1sc2nc(NCCCN(C)C)nc(Cl)c2c1C
InChIInChI=1S/C13H19ClN4S/c1-8-9(2)19-12-10(8)11(14)16-13(17-12)15-6-5-7-18(3)4/h5-7H2,1-4H3,(H,15,16,17)
InChIKeyNTAUBNLOFWDGML-UHFFFAOYSA-N
XLogP3.33
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5,6-dimethyl-N-prop-2-enylthieno[2,3-d]pyrimidin-2-amine
CID 82309500
N-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl)-N',N'-dimethylpropane-1,3-diamine
CID 95507054
N'-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 63693818
N-butan-2-yl-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-amine
CID 82309488
N-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 91964658
2-tert-butyl-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine
CID 61269033
N-(5-chloropyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 79555337
N-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 91965470
N-(4,5-dimethyl-1,3-thiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 60642086
N-(3,6-dichloro-1,2,4-triazin-5-yl)-N',N'-dimethylpropane-1,3-diamine
CID 81036688
4-chloro-2-(3,3-dimethylbutyl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 114211085
2-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 82066585

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine (CID 82309508) is N-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine is Cc1sc2nc(NCCCN(C)C)nc(Cl)c2c1C.
What is the InChIKey of N-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is NTAUBNLOFWDGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4S/c1-8-9(2)19-12-10(8)11(14)16-13(17-12)15-6-5-7-18(3)4/h5-7H2,1-4H3,(H,15,16,17).
What are the key properties of N-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine?
N-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 298.84 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 82309508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).