2-benzyl-N,N-diethyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-amine

C19H20N4S — CID 58727559

IUPAC2-benzyl-N,N-diethyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-amine
SMILES[C-]#[N+]c1sc2nc(Cc3ccccc3)nc(N(CC)CC)c2c1C
InChIInChI=1S/C19H20N4S/c1-5-23(6-2)17-16-13(3)18(20-4)24-19(16)22-15(21-17)12-14-10-8-7-9-11-14/h7-11H,5-6,12H2,1-3H3
InChIKeyDHLINLVKVUZWLN-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.99
Rot. Bonds5

About 2-benzyl-N,N-diethyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-amine

2-benzyl-N,N-diethyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 58727559) has the molecular formula C19H20N4S and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-benzyl-N,N-diethyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-benzyl-N,N-diethyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-amine
PubChem CID58727559
Molecular FormulaC19H20N4S
Molecular Weight336.46 g/mol
Exact Mass336.14
IUPAC Name2-benzyl-N,N-diethyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-amine
SMILES[C-]#[N+]c1sc2nc(Cc3ccccc3)nc(N(CC)CC)c2c1C
InChIInChI=1S/C19H20N4S/c1-5-23(6-2)17-16-13(3)18(20-4)24-19(16)22-15(21-17)12-14-10-8-7-9-11-14/h7-11H,5-6,12H2,1-3H3
InChIKeyDHLINLVKVUZWLN-UHFFFAOYSA-N
XLogP4.99
TPSA33.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N,N-diethyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-benzyl-N,N-diethyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-amine (CID 58727559) is 2-benzyl-N,N-diethyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-benzyl-N,N-diethyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-benzyl-N,N-diethyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-amine is [C-]#[N+]c1sc2nc(Cc3ccccc3)nc(N(CC)CC)c2c1C.
What is the InChIKey of 2-benzyl-N,N-diethyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is DHLINLVKVUZWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S/c1-5-23(6-2)17-16-13(3)18(20-4)24-19(16)22-15(21-17)12-14-10-8-7-9-11-14/h7-11H,5-6,12H2,1-3H3.
What are the key properties of 2-benzyl-N,N-diethyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-amine?
2-benzyl-N,N-diethyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 336.46 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N,N-diethyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58727559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).