4-N-(cyclohexylmethyl)-2-N-(2-methoxyethyl)-6-phenylthieno[3,2-d]pyrimidine-2,4-diamine

C22H28N4OS — CID 46944207

IUPAC4-N-(cyclohexylmethyl)-2-N-(2-methoxyethyl)-6-phenylthieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOCCNc1nc(NCC2CCCCC2)c2sc(-c3ccccc3)cc2n1
InChIInChI=1S/C22H28N4OS/c1-27-13-12-23-22-25-18-14-19(17-10-6-3-7-11-17)28-20(18)21(26-22)24-15-16-8-4-2-5-9-16/h3,6-7,10-11,14,16H,2,4-5,8-9,12-13,15H2,1H3,(H2,23,24,25,26)
InChIKeySSZVPAUVNTUOSD-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.41
Rot. Bonds8

About 4-N-(cyclohexylmethyl)-2-N-(2-methoxyethyl)-6-phenylthieno[3,2-d]pyrimidine-2,4-diamine

4-N-(cyclohexylmethyl)-2-N-(2-methoxyethyl)-6-phenylthieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 46944207) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 4-N-(cyclohexylmethyl)-2-N-(2-methoxyethyl)-6-phenylthieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(cyclohexylmethyl)-2-N-(2-methoxyethyl)-6-phenylthieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID46944207
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name4-N-(cyclohexylmethyl)-2-N-(2-methoxyethyl)-6-phenylthieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOCCNc1nc(NCC2CCCCC2)c2sc(-c3ccccc3)cc2n1
InChIInChI=1S/C22H28N4OS/c1-27-13-12-23-22-25-18-14-19(17-10-6-3-7-11-17)28-20(18)21(26-22)24-15-16-8-4-2-5-9-16/h3,6-7,10-11,14,16H,2,4-5,8-9,12-13,15H2,1H3,(H2,23,24,25,26)
InChIKeySSZVPAUVNTUOSD-UHFFFAOYSA-N
XLogP5.41
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclohexylmethyl)-2-N-(2-methoxyethyl)-6-phenylthieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(cyclohexylmethyl)-2-N-(2-methoxyethyl)-6-phenylthieno[3,2-d]pyrimidine-2,4-diamine (CID 46944207) is 4-N-(cyclohexylmethyl)-2-N-(2-methoxyethyl)-6-phenylthieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(cyclohexylmethyl)-2-N-(2-methoxyethyl)-6-phenylthieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(cyclohexylmethyl)-2-N-(2-methoxyethyl)-6-phenylthieno[3,2-d]pyrimidine-2,4-diamine is COCCNc1nc(NCC2CCCCC2)c2sc(-c3ccccc3)cc2n1.
What is the InChIKey of 4-N-(cyclohexylmethyl)-2-N-(2-methoxyethyl)-6-phenylthieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is SSZVPAUVNTUOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-27-13-12-23-22-25-18-14-19(17-10-6-3-7-11-17)28-20(18)21(26-22)24-15-16-8-4-2-5-9-16/h3,6-7,10-11,14,16H,2,4-5,8-9,12-13,15H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-N-(cyclohexylmethyl)-2-N-(2-methoxyethyl)-6-phenylthieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(cyclohexylmethyl)-2-N-(2-methoxyethyl)-6-phenylthieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 396.56 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclohexylmethyl)-2-N-(2-methoxyethyl)-6-phenylthieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 46944207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).