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

C17H18N6OS — CID 72852334

IUPACN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
SMILESCc1[nH]cnc1CSCCNC(=O)c1cnc(-c2ccncc2)nc1
InChIInChI=1S/C17H18N6OS/c1-12-15(23-11-22-12)10-25-7-6-19-17(24)14-8-20-16(21-9-14)13-2-4-18-5-3-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,19,24)(H,22,23)
InChIKeyNXAJPETWEPYHBS-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.23
Rot. Bonds7

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

N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide (PubChem CID 72852334) has the molecular formula C17H18N6OS and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
PubChem CID72852334
Molecular FormulaC17H18N6OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC NameN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
SMILESCc1[nH]cnc1CSCCNC(=O)c1cnc(-c2ccncc2)nc1
InChIInChI=1S/C17H18N6OS/c1-12-15(23-11-22-12)10-25-7-6-19-17(24)14-8-20-16(21-9-14)13-2-4-18-5-3-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,19,24)(H,22,23)
InChIKeyNXAJPETWEPYHBS-UHFFFAOYSA-N
XLogP2.23
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 119063605
N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 72894692
1-[3-(1H-imidazol-5-yl)propyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]urea
CID 13499406
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrobromide
CID 70513585
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carboxamide
CID 97137518
N'-(4-hydroxyphenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]oxamide
CID 45492093
N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 72936927
5-cyclopropyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1H-pyrazole-3-carboxamide
CID 119065218
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324732
2-[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]hydrazinyl]-2-sulfanylideneacetic acid
CID 57083920
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 87207464
2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol
CID 12797273

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide (CID 72852334) is N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide is Cc1[nH]cnc1CSCCNC(=O)c1cnc(-c2ccncc2)nc1.
What is the InChIKey of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide?
The InChIKey is NXAJPETWEPYHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS/c1-12-15(23-11-22-12)10-25-7-6-19-17(24)14-8-20-16(21-9-14)13-2-4-18-5-3-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,19,24)(H,22,23).
What are the key properties of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide?
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide has a molecular weight of 354.44 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 72852334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).