2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3H-quinazolin-4-one

C15H17N5OS — CID 135709418

IUPAC2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3H-quinazolin-4-one
SMILESCc1[nH]cnc1CSCCNc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H17N5OS/c1-10-13(18-9-17-10)8-22-7-6-16-15-19-12-5-3-2-4-11(12)14(21)20-15/h2-5,9H,6-8H2,1H3,(H,17,18)(H2,16,19,20,21)
InChIKeyJLNFFVPKXNVPCQ-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.30
Rot. Bonds6

About 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3H-quinazolin-4-one

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3H-quinazolin-4-one (PubChem CID 135709418) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3H-quinazolin-4-one
PubChem CID135709418
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3H-quinazolin-4-one
SMILESCc1[nH]cnc1CSCCNc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H17N5OS/c1-10-13(18-9-17-10)8-22-7-6-16-15-19-12-5-3-2-4-11(12)14(21)20-15/h2-5,9H,6-8H2,1H3,(H,17,18)(H2,16,19,20,21)
InChIKeyJLNFFVPKXNVPCQ-UHFFFAOYSA-N
XLogP2.30
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.30
H-Bond Donors ≤ 53
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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Related Compounds

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
CID 12951553
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(quinolin-3-ylmethyl)-1H-pyrimidin-6-one
CID 3078849
2-(propylamino)-3H-quinazolin-4-one
CID 135439661
5-(furan-2-ylmethyl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 14338590
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[(3-methylphenyl)methyl]-1H-pyrimidin-6-one;dihydrochloride
CID 23346180
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(pyrazin-2-ylmethyl)-1H-pyrimidin-6-one
CID 23349301
6-ethoxy-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]pyridin-2-amine
CID 23312380
5-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 23349279
6-[[3-(4-chlorophenyl)phenyl]methyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4H-1,2,4-triazin-5-one
CID 135703190
5-(3,4-dimethyl-2H-1,3-thiazol-2-yl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 23349216
5-[[6-[(dimethylamino)methyl]-3-pyridinyl]methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one;tetrahydrochloride
CID 13137370
2-[(3-hydroxy-3-phenylbutyl)amino]-3H-quinazolin-4-one
CID 137267444

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3H-quinazolin-4-one?
The IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3H-quinazolin-4-one (CID 135709418) is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3H-quinazolin-4-one is Cc1[nH]cnc1CSCCNc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3H-quinazolin-4-one?
The InChIKey is JLNFFVPKXNVPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-10-13(18-9-17-10)8-22-7-6-16-15-19-12-5-3-2-4-11(12)14(21)20-15/h2-5,9H,6-8H2,1H3,(H,17,18)(H2,16,19,20,21).
What are the key properties of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3H-quinazolin-4-one?
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3H-quinazolin-4-one has a molecular weight of 315.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 135709418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).