2-methyl-5-propan-2-yl-4-thieno[2,3-d]pyrimidin-4-yloxyaniline

C16H17N3OS — CID 65217084

IUPAC2-methyl-5-propan-2-yl-4-thieno[2,3-d]pyrimidin-4-yloxyaniline
SMILESCc1cc(Oc2ncnc3sccc23)c(C(C)C)cc1N
InChIInChI=1S/C16H17N3OS/c1-9(2)12-7-13(17)10(3)6-14(12)20-15-11-4-5-21-16(11)19-8-18-15/h4-9H,17H2,1-3H3
InChIKeyYYFXOQLROJTYIS-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.50
Rot. Bonds3

About 2-methyl-5-propan-2-yl-4-thieno[2,3-d]pyrimidin-4-yloxyaniline

2-methyl-5-propan-2-yl-4-thieno[2,3-d]pyrimidin-4-yloxyaniline (PubChem CID 65217084) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-methyl-5-propan-2-yl-4-thieno[2,3-d]pyrimidin-4-yloxyaniline.

Molecular Properties

Compound Name2-methyl-5-propan-2-yl-4-thieno[2,3-d]pyrimidin-4-yloxyaniline
PubChem CID65217084
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name2-methyl-5-propan-2-yl-4-thieno[2,3-d]pyrimidin-4-yloxyaniline
SMILESCc1cc(Oc2ncnc3sccc23)c(C(C)C)cc1N
InChIInChI=1S/C16H17N3OS/c1-9(2)12-7-13(17)10(3)6-14(12)20-15-11-4-5-21-16(11)19-8-18-15/h4-9H,17H2,1-3H3
InChIKeyYYFXOQLROJTYIS-UHFFFAOYSA-N
XLogP4.50
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-propan-2-yl-4-thieno[2,3-d]pyrimidin-4-yloxyaniline?
The IUPAC name of 2-methyl-5-propan-2-yl-4-thieno[2,3-d]pyrimidin-4-yloxyaniline (CID 65217084) is 2-methyl-5-propan-2-yl-4-thieno[2,3-d]pyrimidin-4-yloxyaniline.
What is the SMILES notation for 2-methyl-5-propan-2-yl-4-thieno[2,3-d]pyrimidin-4-yloxyaniline?
The canonical SMILES for 2-methyl-5-propan-2-yl-4-thieno[2,3-d]pyrimidin-4-yloxyaniline is Cc1cc(Oc2ncnc3sccc23)c(C(C)C)cc1N.
What is the InChIKey of 2-methyl-5-propan-2-yl-4-thieno[2,3-d]pyrimidin-4-yloxyaniline?
The InChIKey is YYFXOQLROJTYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-9(2)12-7-13(17)10(3)6-14(12)20-15-11-4-5-21-16(11)19-8-18-15/h4-9H,17H2,1-3H3.
What are the key properties of 2-methyl-5-propan-2-yl-4-thieno[2,3-d]pyrimidin-4-yloxyaniline?
2-methyl-5-propan-2-yl-4-thieno[2,3-d]pyrimidin-4-yloxyaniline has a molecular weight of 299.40 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-propan-2-yl-4-thieno[2,3-d]pyrimidin-4-yloxyaniline is sourced from PubChem (CID 65217084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).