5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]pyrimidine-2,4-diamine

C14H16BrN5 — CID 155953932

IUPAC5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(CNC2CCc3c(Br)cccc32)c(N)n1
InChIInChI=1S/C14H16BrN5/c15-11-3-1-2-10-9(11)4-5-12(10)18-6-8-7-19-14(17)20-13(8)16/h1-3,7,12,18H,4-6H2,(H4,16,17,19,20)
InChIKeyKRDWTYQMCYQSPQ-UHFFFAOYSA-N
MW334.22 g/mol
LogP2.18
Rot. Bonds3

About 5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]pyrimidine-2,4-diamine

5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]pyrimidine-2,4-diamine (PubChem CID 155953932) has the molecular formula C14H16BrN5 and a molecular weight of 334.22 g/mol. Its IUPAC name is 5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]pyrimidine-2,4-diamine
PubChem CID155953932
Molecular FormulaC14H16BrN5
Molecular Weight334.22 g/mol
Exact Mass333.06
IUPAC Name5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(CNC2CCc3c(Br)cccc32)c(N)n1
InChIInChI=1S/C14H16BrN5/c15-11-3-1-2-10-9(11)4-5-12(10)18-6-8-7-19-14(17)20-13(8)16/h1-3,7,12,18H,4-6H2,(H4,16,17,19,20)
InChIKeyKRDWTYQMCYQSPQ-UHFFFAOYSA-N
XLogP2.18
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]pyrimidine-2,4-diamine (CID 155953932) is 5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]pyrimidine-2,4-diamine is Nc1ncc(CNC2CCc3c(Br)cccc32)c(N)n1.
What is the InChIKey of 5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]pyrimidine-2,4-diamine?
The InChIKey is KRDWTYQMCYQSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5/c15-11-3-1-2-10-9(11)4-5-12(10)18-6-8-7-19-14(17)20-13(8)16/h1-3,7,12,18H,4-6H2,(H4,16,17,19,20).
What are the key properties of 5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]pyrimidine-2,4-diamine?
5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]pyrimidine-2,4-diamine has a molecular weight of 334.22 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155953932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).