5-bromo-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-2,4-diamine

C14H15BrN4 — CID 80759991

IUPAC5-bromo-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-2,4-diamine
SMILESNc1ncc(Br)c(Nc2cccc3c2CCCC3)n1
InChIInChI=1S/C14H15BrN4/c15-11-8-17-14(16)19-13(11)18-12-7-3-5-9-4-1-2-6-10(9)12/h3,5,7-8H,1-2,4,6H2,(H3,16,17,18,19)
InChIKeyQZYBWHXBLYCCIV-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.44
Rot. Bonds2

About 5-bromo-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-2,4-diamine

5-bromo-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-2,4-diamine (PubChem CID 80759991) has the molecular formula C14H15BrN4 and a molecular weight of 319.21 g/mol. Its IUPAC name is 5-bromo-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-2,4-diamine
PubChem CID80759991
Molecular FormulaC14H15BrN4
Molecular Weight319.21 g/mol
Exact Mass318.05
IUPAC Name5-bromo-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-2,4-diamine
SMILESNc1ncc(Br)c(Nc2cccc3c2CCCC3)n1
InChIInChI=1S/C14H15BrN4/c15-11-8-17-14(16)19-13(11)18-12-7-3-5-9-4-1-2-6-10(9)12/h3,5,7-8H,1-2,4,6H2,(H3,16,17,18,19)
InChIKeyQZYBWHXBLYCCIV-UHFFFAOYSA-N
XLogP3.44
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-2,4-diamine (CID 80759991) is 5-bromo-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-2,4-diamine is Nc1ncc(Br)c(Nc2cccc3c2CCCC3)n1.
What is the InChIKey of 5-bromo-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-2,4-diamine?
The InChIKey is QZYBWHXBLYCCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4/c15-11-8-17-14(16)19-13(11)18-12-7-3-5-9-4-1-2-6-10(9)12/h3,5,7-8H,1-2,4,6H2,(H3,16,17,18,19).
What are the key properties of 5-bromo-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-2,4-diamine?
5-bromo-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-2,4-diamine has a molecular weight of 319.21 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80759991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).