N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide

C15H21N5OS — CID 119063605

IUPACN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCc1[nH]cnc1CSCCNC(=O)c1ccnc(C(C)C)n1
InChIInChI=1S/C15H21N5OS/c1-10(2)14-16-5-4-12(20-14)15(21)17-6-7-22-8-13-11(3)18-9-19-13/h4-5,9-10H,6-8H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyLZSGTKUYGQERRI-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.29
Rot. Bonds7

About N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide

N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 119063605) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide
PubChem CID119063605
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC NameN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCc1[nH]cnc1CSCCNC(=O)c1ccnc(C(C)C)n1
InChIInChI=1S/C15H21N5OS/c1-10(2)14-16-5-4-12(20-14)15(21)17-6-7-22-8-13-11(3)18-9-19-13/h4-5,9-10H,6-8H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyLZSGTKUYGQERRI-UHFFFAOYSA-N
XLogP2.29
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide?
The IUPAC name of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide (CID 119063605) is N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide is Cc1[nH]cnc1CSCCNC(=O)c1ccnc(C(C)C)n1.
What is the InChIKey of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide?
The InChIKey is LZSGTKUYGQERRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-10(2)14-16-5-4-12(20-14)15(21)17-6-7-22-8-13-11(3)18-9-19-13/h4-5,9-10H,6-8H2,1-3H3,(H,17,21)(H,18,19).
What are the key properties of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide?
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 119063605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).