2-methylsulfanyl-4-phenyl-N-[3-(4-propylpiperazin-1-yl)propyl]pyrimidine-5-carboxamide

C22H31N5OS — CID 20913684

IUPAC2-methylsulfanyl-4-phenyl-N-[3-(4-propylpiperazin-1-yl)propyl]pyrimidine-5-carboxamide
SMILESCCCN1CCN(CCCNC(=O)c2cnc(SC)nc2-c2ccccc2)CC1
InChIInChI=1S/C22H31N5OS/c1-3-11-26-13-15-27(16-14-26)12-7-10-23-21(28)19-17-24-22(29-2)25-20(19)18-8-5-4-6-9-18/h4-6,8-9,17H,3,7,10-16H2,1-2H3,(H,23,28)
InChIKeyQALOBHXUJHABKS-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.01
Rot. Bonds9

About 2-methylsulfanyl-4-phenyl-N-[3-(4-propylpiperazin-1-yl)propyl]pyrimidine-5-carboxamide

2-methylsulfanyl-4-phenyl-N-[3-(4-propylpiperazin-1-yl)propyl]pyrimidine-5-carboxamide (PubChem CID 20913684) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-methylsulfanyl-4-phenyl-N-[3-(4-propylpiperazin-1-yl)propyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-4-phenyl-N-[3-(4-propylpiperazin-1-yl)propyl]pyrimidine-5-carboxamide
PubChem CID20913684
Molecular FormulaC22H31N5OS
Molecular Weight413.59 g/mol
Exact Mass413.22
IUPAC Name2-methylsulfanyl-4-phenyl-N-[3-(4-propylpiperazin-1-yl)propyl]pyrimidine-5-carboxamide
SMILESCCCN1CCN(CCCNC(=O)c2cnc(SC)nc2-c2ccccc2)CC1
InChIInChI=1S/C22H31N5OS/c1-3-11-26-13-15-27(16-14-26)12-7-10-23-21(28)19-17-24-22(29-2)25-20(19)18-8-5-4-6-9-18/h4-6,8-9,17H,3,7,10-16H2,1-2H3,(H,23,28)
InChIKeyQALOBHXUJHABKS-UHFFFAOYSA-N
XLogP3.01
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methylsulfanyl-4-phenyl-N-[3-(4-propylpiperazin-1-yl)propyl]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-phenyl-N-[3-(4-propylpiperazin-1-yl)propyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-methylsulfanyl-4-phenyl-N-[3-(4-propylpiperazin-1-yl)propyl]pyrimidine-5-carboxamide (CID 20913684) is 2-methylsulfanyl-4-phenyl-N-[3-(4-propylpiperazin-1-yl)propyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-4-phenyl-N-[3-(4-propylpiperazin-1-yl)propyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-methylsulfanyl-4-phenyl-N-[3-(4-propylpiperazin-1-yl)propyl]pyrimidine-5-carboxamide is CCCN1CCN(CCCNC(=O)c2cnc(SC)nc2-c2ccccc2)CC1.
What is the InChIKey of 2-methylsulfanyl-4-phenyl-N-[3-(4-propylpiperazin-1-yl)propyl]pyrimidine-5-carboxamide?
The InChIKey is QALOBHXUJHABKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5OS/c1-3-11-26-13-15-27(16-14-26)12-7-10-23-21(28)19-17-24-22(29-2)25-20(19)18-8-5-4-6-9-18/h4-6,8-9,17H,3,7,10-16H2,1-2H3,(H,23,28).
What are the key properties of 2-methylsulfanyl-4-phenyl-N-[3-(4-propylpiperazin-1-yl)propyl]pyrimidine-5-carboxamide?
2-methylsulfanyl-4-phenyl-N-[3-(4-propylpiperazin-1-yl)propyl]pyrimidine-5-carboxamide has a molecular weight of 413.59 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-phenyl-N-[3-(4-propylpiperazin-1-yl)propyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 20913684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).