4-amino-2-phenyl-4-phenylsulfanyl-1H-pyrimidine-5-carboxamide

C17H16N4OS — CID 69092668

IUPAC4-amino-2-phenyl-4-phenylsulfanyl-1H-pyrimidine-5-carboxamide
SMILESNC(=O)C1=CNC(c2ccccc2)=NC1(N)Sc1ccccc1
InChIInChI=1S/C17H16N4OS/c18-15(22)14-11-20-16(12-7-3-1-4-8-12)21-17(14,19)23-13-9-5-2-6-10-13/h1-11H,19H2,(H2,18,22)(H,20,21)
InChIKeyXUAQJIILCBAWTN-UHFFFAOYSA-N
MW324.41 g/mol
LogP1.81
Rot. Bonds4

About 4-amino-2-phenyl-4-phenylsulfanyl-1H-pyrimidine-5-carboxamide

4-amino-2-phenyl-4-phenylsulfanyl-1H-pyrimidine-5-carboxamide (PubChem CID 69092668) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 4-amino-2-phenyl-4-phenylsulfanyl-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-phenyl-4-phenylsulfanyl-1H-pyrimidine-5-carboxamide
PubChem CID69092668
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name4-amino-2-phenyl-4-phenylsulfanyl-1H-pyrimidine-5-carboxamide
SMILESNC(=O)C1=CNC(c2ccccc2)=NC1(N)Sc1ccccc1
InChIInChI=1S/C17H16N4OS/c18-15(22)14-11-20-16(12-7-3-1-4-8-12)21-17(14,19)23-13-9-5-2-6-10-13/h1-11H,19H2,(H2,18,22)(H,20,21)
InChIKeyXUAQJIILCBAWTN-UHFFFAOYSA-N
XLogP1.81
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-phenyl-4-phenylsulfanyl-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-phenyl-4-phenylsulfanyl-1H-pyrimidine-5-carboxamide (CID 69092668) is 4-amino-2-phenyl-4-phenylsulfanyl-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-phenyl-4-phenylsulfanyl-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-phenyl-4-phenylsulfanyl-1H-pyrimidine-5-carboxamide is NC(=O)C1=CNC(c2ccccc2)=NC1(N)Sc1ccccc1.
What is the InChIKey of 4-amino-2-phenyl-4-phenylsulfanyl-1H-pyrimidine-5-carboxamide?
The InChIKey is XUAQJIILCBAWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c18-15(22)14-11-20-16(12-7-3-1-4-8-12)21-17(14,19)23-13-9-5-2-6-10-13/h1-11H,19H2,(H2,18,22)(H,20,21).
What are the key properties of 4-amino-2-phenyl-4-phenylsulfanyl-1H-pyrimidine-5-carboxamide?
4-amino-2-phenyl-4-phenylsulfanyl-1H-pyrimidine-5-carboxamide has a molecular weight of 324.41 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-phenyl-4-phenylsulfanyl-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 69092668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).