4-amino-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1H-pyrimidin-6-one

C18H13N3O3S — CID 135574685

IUPAC4-amino-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCc2cc(=O)oc3ccc4ccccc4c23)n1
InChIInChI=1S/C18H13N3O3S/c19-14-8-15(22)21-18(20-14)25-9-11-7-16(23)24-13-6-5-10-3-1-2-4-12(10)17(11)13/h1-8H,9H2,(H3,19,20,21,22)
InChIKeyZZLFGECKILMNMT-UHFFFAOYSA-N
MW351.39 g/mol
LogP2.90
Rot. Bonds3

About 4-amino-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1H-pyrimidin-6-one

4-amino-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135574685) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 4-amino-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135574685
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Name4-amino-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCc2cc(=O)oc3ccc4ccccc4c23)n1
InChIInChI=1S/C18H13N3O3S/c19-14-8-15(22)21-18(20-14)25-9-11-7-16(23)24-13-6-5-10-3-1-2-4-12(10)17(11)13/h1-8H,9H2,(H3,19,20,21,22)
InChIKeyZZLFGECKILMNMT-UHFFFAOYSA-N
XLogP2.90
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135574685) is 4-amino-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCc2cc(=O)oc3ccc4ccccc4c23)n1.
What is the InChIKey of 4-amino-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is ZZLFGECKILMNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c19-14-8-15(22)21-18(20-14)25-9-11-7-16(23)24-13-6-5-10-3-1-2-4-12(10)17(11)13/h1-8H,9H2,(H3,19,20,21,22).
What are the key properties of 4-amino-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 351.39 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135574685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).