2-benzyl-5,6-dimethyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine

C18H19N3S — CID 91964684

IUPAC2-benzyl-5,6-dimethyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine
SMILESC=CCNc1nc(Cc2ccccc2)nc2sc(C)c(C)c12
InChIInChI=1S/C18H19N3S/c1-4-10-19-17-16-12(2)13(3)22-18(16)21-15(20-17)11-14-8-6-5-7-9-14/h4-9H,1,10-11H2,2-3H3,(H,19,20,21)
InChIKeyMXKLUTZWVROKCV-UHFFFAOYSA-N
MW309.44 g/mol
LogP4.50
Rot. Bonds5

About 2-benzyl-5,6-dimethyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine

2-benzyl-5,6-dimethyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 91964684) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-benzyl-5,6-dimethyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-benzyl-5,6-dimethyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine
PubChem CID91964684
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name2-benzyl-5,6-dimethyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine
SMILESC=CCNc1nc(Cc2ccccc2)nc2sc(C)c(C)c12
InChIInChI=1S/C18H19N3S/c1-4-10-19-17-16-12(2)13(3)22-18(16)21-15(20-17)11-14-8-6-5-7-9-14/h4-9H,1,10-11H2,2-3H3,(H,19,20,21)
InChIKeyMXKLUTZWVROKCV-UHFFFAOYSA-N
XLogP4.50
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5,6-dimethyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-benzyl-5,6-dimethyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine (CID 91964684) is 2-benzyl-5,6-dimethyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-benzyl-5,6-dimethyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-benzyl-5,6-dimethyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine is C=CCNc1nc(Cc2ccccc2)nc2sc(C)c(C)c12.
What is the InChIKey of 2-benzyl-5,6-dimethyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is MXKLUTZWVROKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-4-10-19-17-16-12(2)13(3)22-18(16)21-15(20-17)11-14-8-6-5-7-9-14/h4-9H,1,10-11H2,2-3H3,(H,19,20,21).
What are the key properties of 2-benzyl-5,6-dimethyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine?
2-benzyl-5,6-dimethyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 309.44 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5,6-dimethyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 91964684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).