5-bromo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one

C14H14BrN3O — CID 136970437

IUPAC5-bromo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2cccc3c2CCCC3)c1Br
InChIInChI=1S/C14H14BrN3O/c15-12-13(16-8-17-14(12)19)18-11-7-3-5-9-4-1-2-6-10(9)11/h3,5,7-8H,1-2,4,6H2,(H2,16,17,18,19)
InChIKeyAPCKABFJFKVNIA-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.15
Rot. Bonds2

About 5-bromo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one

5-bromo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one (PubChem CID 136970437) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is 5-bromo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one
PubChem CID136970437
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name5-bromo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2cccc3c2CCCC3)c1Br
InChIInChI=1S/C14H14BrN3O/c15-12-13(16-8-17-14(12)19)18-11-7-3-5-9-4-1-2-6-10(9)11/h3,5,7-8H,1-2,4,6H2,(H2,16,17,18,19)
InChIKeyAPCKABFJFKVNIA-UHFFFAOYSA-N
XLogP3.15
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one (CID 136970437) is 5-bromo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(Nc2cccc3c2CCCC3)c1Br.
What is the InChIKey of 5-bromo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one?
The InChIKey is APCKABFJFKVNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O/c15-12-13(16-8-17-14(12)19)18-11-7-3-5-9-4-1-2-6-10(9)11/h3,5,7-8H,1-2,4,6H2,(H2,16,17,18,19).
What are the key properties of 5-bromo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one?
5-bromo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one has a molecular weight of 320.19 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136970437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).