N-(butan-2-ylideneamino)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine

C17H18N4S — CID 4640728

IUPACN-(butan-2-ylideneamino)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCCC(C)=NNc1nc(C)nc2sc(-c3ccccc3)cc12
InChIInChI=1S/C17H18N4S/c1-4-11(2)20-21-16-14-10-15(13-8-6-5-7-9-13)22-17(14)19-12(3)18-16/h5-10H,4H2,1-3H3,(H,18,19,21)
InChIKeyDLPGRTSTIDZVBB-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.86
Rot. Bonds4

About N-(butan-2-ylideneamino)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine

N-(butan-2-ylideneamino)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 4640728) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is N-(butan-2-ylideneamino)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(butan-2-ylideneamino)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID4640728
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC NameN-(butan-2-ylideneamino)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCCC(C)=NNc1nc(C)nc2sc(-c3ccccc3)cc12
InChIInChI=1S/C17H18N4S/c1-4-11(2)20-21-16-14-10-15(13-8-6-5-7-9-13)22-17(14)19-12(3)18-16/h5-10H,4H2,1-3H3,(H,18,19,21)
InChIKeyDLPGRTSTIDZVBB-UHFFFAOYSA-N
XLogP4.86
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(butan-2-ylideneamino)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(butan-2-ylideneamino)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine (CID 4640728) is N-(butan-2-ylideneamino)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(butan-2-ylideneamino)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(butan-2-ylideneamino)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine is CCC(C)=NNc1nc(C)nc2sc(-c3ccccc3)cc12.
What is the InChIKey of N-(butan-2-ylideneamino)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is DLPGRTSTIDZVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-4-11(2)20-21-16-14-10-15(13-8-6-5-7-9-13)22-17(14)19-12(3)18-16/h5-10H,4H2,1-3H3,(H,18,19,21).
What are the key properties of N-(butan-2-ylideneamino)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine?
N-(butan-2-ylideneamino)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 310.43 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butan-2-ylideneamino)-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4640728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).