5-(3,4-dimethyl-2H-1,3-thiazol-2-yl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one

C16H22N6OS2 — CID 23349216

IUPAC5-(3,4-dimethyl-2H-1,3-thiazol-2-yl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCC1=CSC(c2cnc(NCCSCc3nc[nH]c3C)[nH]c2=O)N1C
InChIInChI=1S/C16H22N6OS2/c1-10-7-25-15(22(10)3)12-6-18-16(21-14(12)23)17-4-5-24-8-13-11(2)19-9-20-13/h6-7,9,15H,4-5,8H2,1-3H3,(H,19,20)(H2,17,18,21,23)
InChIKeyKRFAZTVWLKQRHI-UHFFFAOYSA-N
MW378.53 g/mol
LogP2.69
Rot. Bonds7

About 5-(3,4-dimethyl-2H-1,3-thiazol-2-yl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one

5-(3,4-dimethyl-2H-1,3-thiazol-2-yl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (PubChem CID 23349216) has the molecular formula C16H22N6OS2 and a molecular weight of 378.53 g/mol. Its IUPAC name is 5-(3,4-dimethyl-2H-1,3-thiazol-2-yl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3,4-dimethyl-2H-1,3-thiazol-2-yl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
PubChem CID23349216
Molecular FormulaC16H22N6OS2
Molecular Weight378.53 g/mol
Exact Mass378.13
IUPAC Name5-(3,4-dimethyl-2H-1,3-thiazol-2-yl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCC1=CSC(c2cnc(NCCSCc3nc[nH]c3C)[nH]c2=O)N1C
InChIInChI=1S/C16H22N6OS2/c1-10-7-25-15(22(10)3)12-6-18-16(21-14(12)23)17-4-5-24-8-13-11(2)19-9-20-13/h6-7,9,15H,4-5,8H2,1-3H3,(H,19,20)(H2,17,18,21,23)
InChIKeyKRFAZTVWLKQRHI-UHFFFAOYSA-N
XLogP2.69
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 5-(3,4-dimethyl-2H-1,3-thiazol-2-yl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 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) is 5-(3,4-dimethyl-2H-1,3-thiazol-2-yl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3,4-dimethyl-2H-1,3-thiazol-2-yl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3,4-dimethyl-2H-1,3-thiazol-2-yl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is CC1=CSC(c2cnc(NCCSCc3nc[nH]c3C)[nH]c2=O)N1C.
What is the InChIKey of 5-(3,4-dimethyl-2H-1,3-thiazol-2-yl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The InChIKey is KRFAZTVWLKQRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS2/c1-10-7-25-15(22(10)3)12-6-18-16(21-14(12)23)17-4-5-24-8-13-11(2)19-9-20-13/h6-7,9,15H,4-5,8H2,1-3H3,(H,19,20)(H2,17,18,21,23).
What are the key properties of 5-(3,4-dimethyl-2H-1,3-thiazol-2-yl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
5-(3,4-dimethyl-2H-1,3-thiazol-2-yl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one has a molecular weight of 378.53 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethyl-2H-1,3-thiazol-2-yl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 23349216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).