2-chloro-6-ethyl-N-pent-4-yn-2-ylthieno[2,3-d]pyrimidin-4-amine

C13H14ClN3S — CID 114156800

IUPAC2-chloro-6-ethyl-N-pent-4-yn-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESC#CCC(C)Nc1nc(Cl)nc2sc(CC)cc12
InChIInChI=1S/C13H14ClN3S/c1-4-6-8(3)15-11-10-7-9(5-2)18-12(10)17-13(14)16-11/h1,7-8H,5-6H2,2-3H3,(H,15,16,17)
InChIKeyOKQXWCATJZXMMM-UHFFFAOYSA-N
MW279.80 g/mol
LogP3.73
Rot. Bonds4

About 2-chloro-6-ethyl-N-pent-4-yn-2-ylthieno[2,3-d]pyrimidin-4-amine

2-chloro-6-ethyl-N-pent-4-yn-2-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 114156800) has the molecular formula C13H14ClN3S and a molecular weight of 279.80 g/mol. Its IUPAC name is 2-chloro-6-ethyl-N-pent-4-yn-2-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-6-ethyl-N-pent-4-yn-2-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID114156800
Molecular FormulaC13H14ClN3S
Molecular Weight279.80 g/mol
Exact Mass279.06
IUPAC Name2-chloro-6-ethyl-N-pent-4-yn-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESC#CCC(C)Nc1nc(Cl)nc2sc(CC)cc12
InChIInChI=1S/C13H14ClN3S/c1-4-6-8(3)15-11-10-7-9(5-2)18-12(10)17-13(14)16-11/h1,7-8H,5-6H2,2-3H3,(H,15,16,17)
InChIKeyOKQXWCATJZXMMM-UHFFFAOYSA-N
XLogP3.73
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.80
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-ethyl-N-(3-methylpentan-2-yl)thieno[2,3-d]pyrimidin-4-amine
CID 103320947
2-chloro-6-ethyl-N-(3-methylbutyl)thieno[2,3-d]pyrimidin-4-amine
CID 82066432
2-chloro-6-ethyl-N-[1-(furan-2-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-amine
CID 103320972
2-chloro-6-ethyl-N-(3-methyl-2-propan-2-ylbutyl)thieno[2,3-d]pyrimidin-4-amine
CID 103322726
2-chloro-6-ethyl-N-[1-(1H-pyrazol-4-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 106214406
2-chloro-6-ethyl-N-(2-methoxypropyl)thieno[2,3-d]pyrimidin-4-amine
CID 103322700
2-chloro-6-ethyl-N-[2-(3-methylbutoxy)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 103321341
2-chloro-6-ethyl-N-(2-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidin-4-amine
CID 103322212
4-amino-2-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-oxobutanoic acid
CID 82066413
2-chloro-6-ethyl-N-[1-(1,3-thiazol-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
CID 103321841
2-chloro-6-methyl-N-(5-methylhexan-2-yl)thieno[2,3-d]pyrimidin-4-amine
CID 103321761
2-chloro-6-methyl-N-(4-methylsulfanylbutan-2-yl)thieno[2,3-d]pyrimidin-4-amine
CID 103322498

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-ethyl-N-pent-4-yn-2-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-6-ethyl-N-pent-4-yn-2-ylthieno[2,3-d]pyrimidin-4-amine (CID 114156800) is 2-chloro-6-ethyl-N-pent-4-yn-2-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-6-ethyl-N-pent-4-yn-2-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-6-ethyl-N-pent-4-yn-2-ylthieno[2,3-d]pyrimidin-4-amine is C#CCC(C)Nc1nc(Cl)nc2sc(CC)cc12.
What is the InChIKey of 2-chloro-6-ethyl-N-pent-4-yn-2-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is OKQXWCATJZXMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S/c1-4-6-8(3)15-11-10-7-9(5-2)18-12(10)17-13(14)16-11/h1,7-8H,5-6H2,2-3H3,(H,15,16,17).
What are the key properties of 2-chloro-6-ethyl-N-pent-4-yn-2-ylthieno[2,3-d]pyrimidin-4-amine?
2-chloro-6-ethyl-N-pent-4-yn-2-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 279.80 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-ethyl-N-pent-4-yn-2-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 114156800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).