N,N-diethyl-6-isocyano-5-methyl-2-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine

C19H20N4S — CID 58727543

IUPACN,N-diethyl-6-isocyano-5-methyl-2-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILES[C-]#[N+]c1sc2nc(-c3ccc(C)cc3)nc(N(CC)CC)c2c1C
InChIInChI=1S/C19H20N4S/c1-6-23(7-2)17-15-13(4)18(20-5)24-19(15)22-16(21-17)14-10-8-12(3)9-11-14/h8-11H,6-7H2,1-4H3
InChIKeyJLQKRXCYUFUYPJ-UHFFFAOYSA-N
MW336.46 g/mol
LogP5.37
Rot. Bonds4

About N,N-diethyl-6-isocyano-5-methyl-2-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine

N,N-diethyl-6-isocyano-5-methyl-2-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 58727543) has the molecular formula C19H20N4S and a molecular weight of 336.46 g/mol. Its IUPAC name is N,N-diethyl-6-isocyano-5-methyl-2-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN,N-diethyl-6-isocyano-5-methyl-2-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID58727543
Molecular FormulaC19H20N4S
Molecular Weight336.46 g/mol
Exact Mass336.14
IUPAC NameN,N-diethyl-6-isocyano-5-methyl-2-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILES[C-]#[N+]c1sc2nc(-c3ccc(C)cc3)nc(N(CC)CC)c2c1C
InChIInChI=1S/C19H20N4S/c1-6-23(7-2)17-15-13(4)18(20-5)24-19(15)22-16(21-17)14-10-8-12(3)9-11-14/h8-11H,6-7H2,1-4H3
InChIKeyJLQKRXCYUFUYPJ-UHFFFAOYSA-N
XLogP5.37
TPSA33.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.37
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 N,N-diethyl-6-isocyano-5-methyl-2-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N,N-diethyl-6-isocyano-5-methyl-2-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine (CID 58727543) is N,N-diethyl-6-isocyano-5-methyl-2-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N,N-diethyl-6-isocyano-5-methyl-2-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N,N-diethyl-6-isocyano-5-methyl-2-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine is [C-]#[N+]c1sc2nc(-c3ccc(C)cc3)nc(N(CC)CC)c2c1C.
What is the InChIKey of N,N-diethyl-6-isocyano-5-methyl-2-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is JLQKRXCYUFUYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S/c1-6-23(7-2)17-15-13(4)18(20-5)24-19(15)22-16(21-17)14-10-8-12(3)9-11-14/h8-11H,6-7H2,1-4H3.
What are the key properties of N,N-diethyl-6-isocyano-5-methyl-2-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine?
N,N-diethyl-6-isocyano-5-methyl-2-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 336.46 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-6-isocyano-5-methyl-2-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58727543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).