4-methyl-N-[3-(N-methylanilino)propyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide

C20H28N4OS — CID 78847888

IUPAC4-methyl-N-[3-(N-methylanilino)propyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C20H28N4OS/c1-14(2)18-22-15(3)17(20(23-18)26-5)19(25)21-12-9-13-24(4)16-10-7-6-8-11-16/h6-8,10-11,14H,9,12-13H2,1-5H3,(H,21,25)
InChIKeyMKZFPKJLMJIUAX-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.89
Rot. Bonds8

About 4-methyl-N-[3-(N-methylanilino)propyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide

4-methyl-N-[3-(N-methylanilino)propyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 78847888) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 4-methyl-N-[3-(N-methylanilino)propyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[3-(N-methylanilino)propyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
PubChem CID78847888
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name4-methyl-N-[3-(N-methylanilino)propyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C20H28N4OS/c1-14(2)18-22-15(3)17(20(23-18)26-5)19(25)21-12-9-13-24(4)16-10-7-6-8-11-16/h6-8,10-11,14H,9,12-13H2,1-5H3,(H,21,25)
InChIKeyMKZFPKJLMJIUAX-UHFFFAOYSA-N
XLogP3.89
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-N-[3-(N-methylanilino)propyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-methyl-N-[3-(N-methylanilino)propyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (CID 78847888) is 4-methyl-N-[3-(N-methylanilino)propyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[3-(N-methylanilino)propyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-methyl-N-[3-(N-methylanilino)propyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is CSc1nc(C(C)C)nc(C)c1C(=O)NCCCN(C)c1ccccc1.
What is the InChIKey of 4-methyl-N-[3-(N-methylanilino)propyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is MKZFPKJLMJIUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-14(2)18-22-15(3)17(20(23-18)26-5)19(25)21-12-9-13-24(4)16-10-7-6-8-11-16/h6-8,10-11,14H,9,12-13H2,1-5H3,(H,21,25).
What are the key properties of 4-methyl-N-[3-(N-methylanilino)propyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
4-methyl-N-[3-(N-methylanilino)propyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 372.54 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(N-methylanilino)propyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 78847888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).