2-amino-4-(5-butoxy-2,4-dichlorophenyl)thieno[2,3-d]pyrimidine-6-carbonitrile

C17H14Cl2N4OS — CID 71027184

IUPAC2-amino-4-(5-butoxy-2,4-dichlorophenyl)thieno[2,3-d]pyrimidine-6-carbonitrile
SMILESCCCCOc1cc(-c2nc(N)nc3sc(C#N)cc23)c(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2N4OS/c1-2-3-4-24-14-6-10(12(18)7-13(14)19)15-11-5-9(8-20)25-16(11)23-17(21)22-15/h5-7H,2-4H2,1H3,(H2,21,22,23)
InChIKeyAFLPDOWWEQZCDP-UHFFFAOYSA-N
MW393.30 g/mol
LogP5.30
Rot. Bonds5

About 2-amino-4-(5-butoxy-2,4-dichlorophenyl)thieno[2,3-d]pyrimidine-6-carbonitrile

2-amino-4-(5-butoxy-2,4-dichlorophenyl)thieno[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 71027184) has the molecular formula C17H14Cl2N4OS and a molecular weight of 393.30 g/mol. Its IUPAC name is 2-amino-4-(5-butoxy-2,4-dichlorophenyl)thieno[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-butoxy-2,4-dichlorophenyl)thieno[2,3-d]pyrimidine-6-carbonitrile
PubChem CID71027184
Molecular FormulaC17H14Cl2N4OS
Molecular Weight393.30 g/mol
Exact Mass392.03
IUPAC Name2-amino-4-(5-butoxy-2,4-dichlorophenyl)thieno[2,3-d]pyrimidine-6-carbonitrile
SMILESCCCCOc1cc(-c2nc(N)nc3sc(C#N)cc23)c(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2N4OS/c1-2-3-4-24-14-6-10(12(18)7-13(14)19)15-11-5-9(8-20)25-16(11)23-17(21)22-15/h5-7H,2-4H2,1H3,(H2,21,22,23)
InChIKeyAFLPDOWWEQZCDP-UHFFFAOYSA-N
XLogP5.30
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.30
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-butoxy-2,4-dichlorophenyl)thieno[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 2-amino-4-(5-butoxy-2,4-dichlorophenyl)thieno[2,3-d]pyrimidine-6-carbonitrile (CID 71027184) is 2-amino-4-(5-butoxy-2,4-dichlorophenyl)thieno[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-butoxy-2,4-dichlorophenyl)thieno[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-amino-4-(5-butoxy-2,4-dichlorophenyl)thieno[2,3-d]pyrimidine-6-carbonitrile is CCCCOc1cc(-c2nc(N)nc3sc(C#N)cc23)c(Cl)cc1Cl.
What is the InChIKey of 2-amino-4-(5-butoxy-2,4-dichlorophenyl)thieno[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is AFLPDOWWEQZCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4OS/c1-2-3-4-24-14-6-10(12(18)7-13(14)19)15-11-5-9(8-20)25-16(11)23-17(21)22-15/h5-7H,2-4H2,1H3,(H2,21,22,23).
What are the key properties of 2-amino-4-(5-butoxy-2,4-dichlorophenyl)thieno[2,3-d]pyrimidine-6-carbonitrile?
2-amino-4-(5-butoxy-2,4-dichlorophenyl)thieno[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 393.30 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-butoxy-2,4-dichlorophenyl)thieno[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 71027184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).