7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one

C14H11BrN4O2S — CID 78765403

IUPAC7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one
SMILESNc1cc(N)nc(SCc2cc(=O)oc3cc(Br)ccc23)n1
InChIInChI=1S/C14H11BrN4O2S/c15-8-1-2-9-7(3-13(20)21-10(9)4-8)6-22-14-18-11(16)5-12(17)19-14/h1-5H,6H2,(H4,16,17,18,19)
InChIKeySHACXHSPKJGWMQ-UHFFFAOYSA-N
MW379.24 g/mol
LogP2.80
Rot. Bonds3

About 7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one

7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one (PubChem CID 78765403) has the molecular formula C14H11BrN4O2S and a molecular weight of 379.24 g/mol. Its IUPAC name is 7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one
PubChem CID78765403
Molecular FormulaC14H11BrN4O2S
Molecular Weight379.24 g/mol
Exact Mass377.98
IUPAC Name7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one
SMILESNc1cc(N)nc(SCc2cc(=O)oc3cc(Br)ccc23)n1
InChIInChI=1S/C14H11BrN4O2S/c15-8-1-2-9-7(3-13(20)21-10(9)4-8)6-22-14-18-11(16)5-12(17)19-14/h1-5H,6H2,(H4,16,17,18,19)
InChIKeySHACXHSPKJGWMQ-UHFFFAOYSA-N
XLogP2.80
TPSA108.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one (CID 78765403) is 7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one is Nc1cc(N)nc(SCc2cc(=O)oc3cc(Br)ccc23)n1.
What is the InChIKey of 7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one?
The InChIKey is SHACXHSPKJGWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O2S/c15-8-1-2-9-7(3-13(20)21-10(9)4-8)6-22-14-18-11(16)5-12(17)19-14/h1-5H,6H2,(H4,16,17,18,19).
What are the key properties of 7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one?
7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one has a molecular weight of 379.24 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 78765403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).