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

C21H27ClN8O3S — CID 155052206

IUPAC5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-5-methoxypent-3-en-2-yl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one
SMILESCOC/C=C\C(C)c1nnc(NSC(C)C(C)c2ncc(Cl)cn2)n1-c1c(OC)nc[nH]c1=O
InChIInChI=1S/C21H27ClN8O3S/c1-12(7-6-8-32-4)18-27-28-21(30(18)16-19(31)25-11-26-20(16)33-5)29-34-14(3)13(2)17-23-9-15(22)10-24-17/h6-7,9-14H,8H2,1-5H3,(H,28,29)(H,25,26,31)/b7-6-
InChIKeyZLIRQCBCYWQTLZ-SREVYHEPSA-N
MW507.02 g/mol
LogP3.36
Rot. Bonds11

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

5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-5-methoxypent-3-en-2-yl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one (PubChem CID 155052206) has the molecular formula C21H27ClN8O3S and a molecular weight of 507.02 g/mol. Its IUPAC name is 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-5-methoxypent-3-en-2-yl]-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)-5-methoxypent-3-en-2-yl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one
PubChem CID155052206
Molecular FormulaC21H27ClN8O3S
Molecular Weight507.02 g/mol
Exact Mass506.16
IUPAC Name5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-5-methoxypent-3-en-2-yl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one
SMILESCOC/C=C\C(C)c1nnc(NSC(C)C(C)c2ncc(Cl)cn2)n1-c1c(OC)nc[nH]c1=O
InChIInChI=1S/C21H27ClN8O3S/c1-12(7-6-8-32-4)18-27-28-21(30(18)16-19(31)25-11-26-20(16)33-5)29-34-14(3)13(2)17-23-9-15(22)10-24-17/h6-7,9-14H,8H2,1-5H3,(H,28,29)(H,25,26,31)/b7-6-
InChIKeyZLIRQCBCYWQTLZ-SREVYHEPSA-N
XLogP3.36
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.02
LogP ≤ 53.36
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)-5-methoxypent-3-en-2-yl]-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)-5-methoxypent-3-en-2-yl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one (CID 155052206) is 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-5-methoxypent-3-en-2-yl]-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)-5-methoxypent-3-en-2-yl]-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)-5-methoxypent-3-en-2-yl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one is COC/C=C\C(C)c1nnc(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)-5-methoxypent-3-en-2-yl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one?
The InChIKey is ZLIRQCBCYWQTLZ-SREVYHEPSA-N. The full InChI is InChI=1S/C21H27ClN8O3S/c1-12(7-6-8-32-4)18-27-28-21(30(18)16-19(31)25-11-26-20(16)33-5)29-34-14(3)13(2)17-23-9-15(22)10-24-17/h6-7,9-14H,8H2,1-5H3,(H,28,29)(H,25,26,31)/b7-6-.
What are the key properties of 5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-5-methoxypent-3-en-2-yl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one?
5-[3-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanylamino]-5-[(Z)-5-methoxypent-3-en-2-yl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one has a molecular weight of 507.02 g/mol, XLogP of 3.36, 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)-5-methoxypent-3-en-2-yl]-1,2,4-triazol-4-yl]-4-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 155052206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).