5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one

C20H25ClN8O3S — CID 155052215

IUPAC5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one
SMILESCOC/C=C\Cc1nnc(NSC(C)C(C)c2ncc(Cl)cn2)n1-c1c(OC)nc[nH]c1=O
InChIInChI=1S/C20H25ClN8O3S/c1-12(17-22-9-14(21)10-23-17)13(2)33-28-20-27-26-15(7-5-6-8-31-3)29(20)16-18(30)24-11-25-19(16)32-4/h5-6,9-13H,7-8H2,1-4H3,(H,27,28)(H,24,25,30)/b6-5-
InChIKeyZRJGWPQJYCCHHN-WAYWQWQTSA-N
MW492.99 g/mol
LogP2.80
Rot. Bonds11

About 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one

5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one (PubChem CID 155052215) has the molecular formula C20H25ClN8O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one
PubChem CID155052215
Molecular FormulaC20H25ClN8O3S
Molecular Weight492.99 g/mol
Exact Mass492.15
IUPAC Name5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one
SMILESCOC/C=C\Cc1nnc(NSC(C)C(C)c2ncc(Cl)cn2)n1-c1c(OC)nc[nH]c1=O
InChIInChI=1S/C20H25ClN8O3S/c1-12(17-22-9-14(21)10-23-17)13(2)33-28-20-27-26-15(7-5-6-8-31-3)29(20)16-18(30)24-11-25-19(16)32-4/h5-6,9-13H,7-8H2,1-4H3,(H,27,28)(H,24,25,30)/b6-5-
InChIKeyZRJGWPQJYCCHHN-WAYWQWQTSA-N
XLogP2.80
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.99
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one (CID 155052215) is 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one is COC/C=C\Cc1nnc(NSC(C)C(C)c2ncc(Cl)cn2)n1-c1c(OC)nc[nH]c1=O.
What is the InChIKey of 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one?
The InChIKey is ZRJGWPQJYCCHHN-WAYWQWQTSA-N. The full InChI is InChI=1S/C20H25ClN8O3S/c1-12(17-22-9-14(21)10-23-17)13(2)33-28-20-27-26-15(7-5-6-8-31-3)29(20)16-18(30)24-11-25-19(16)32-4/h5-6,9-13H,7-8H2,1-4H3,(H,27,28)(H,24,25,30)/b6-5-.
What are the key properties of 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one?
5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one has a molecular weight of 492.99 g/mol, XLogP of 2.80, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-4-methoxybut-2-enyl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 155052215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).