4-[(4-aminocyclohexyl)-ethylamino]-5-bromo-1H-pyrimidin-6-one

C12H19BrN4O — CID 136978631

IUPAC4-[(4-aminocyclohexyl)-ethylamino]-5-bromo-1H-pyrimidin-6-one
SMILESCCN(c1nc[nH]c(=O)c1Br)C1CCC(N)CC1
InChIInChI=1S/C12H19BrN4O/c1-2-17(9-5-3-8(14)4-6-9)11-10(13)12(18)16-7-15-11/h7-9H,2-6,14H2,1H3,(H,15,16,18)
InChIKeyMYPLYFPSJOURAM-UHFFFAOYSA-N
MW315.22 g/mol
LogP1.63
Rot. Bonds3

About 4-[(4-aminocyclohexyl)-ethylamino]-5-bromo-1H-pyrimidin-6-one

4-[(4-aminocyclohexyl)-ethylamino]-5-bromo-1H-pyrimidin-6-one (PubChem CID 136978631) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)-ethylamino]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)-ethylamino]-5-bromo-1H-pyrimidin-6-one
PubChem CID136978631
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name4-[(4-aminocyclohexyl)-ethylamino]-5-bromo-1H-pyrimidin-6-one
SMILESCCN(c1nc[nH]c(=O)c1Br)C1CCC(N)CC1
InChIInChI=1S/C12H19BrN4O/c1-2-17(9-5-3-8(14)4-6-9)11-10(13)12(18)16-7-15-11/h7-9H,2-6,14H2,1H3,(H,15,16,18)
InChIKeyMYPLYFPSJOURAM-UHFFFAOYSA-N
XLogP1.63
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)-ethylamino]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-aminocyclohexyl)-ethylamino]-5-bromo-1H-pyrimidin-6-one (CID 136978631) is 4-[(4-aminocyclohexyl)-ethylamino]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-aminocyclohexyl)-ethylamino]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-aminocyclohexyl)-ethylamino]-5-bromo-1H-pyrimidin-6-one is CCN(c1nc[nH]c(=O)c1Br)C1CCC(N)CC1.
What is the InChIKey of 4-[(4-aminocyclohexyl)-ethylamino]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is MYPLYFPSJOURAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-2-17(9-5-3-8(14)4-6-9)11-10(13)12(18)16-7-15-11/h7-9H,2-6,14H2,1H3,(H,15,16,18).
What are the key properties of 4-[(4-aminocyclohexyl)-ethylamino]-5-bromo-1H-pyrimidin-6-one?
4-[(4-aminocyclohexyl)-ethylamino]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 315.22 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)-ethylamino]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136978631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).