5-bromo-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-N-(4-methylcyclohexyl)pyrimidin-2-amine

C16H24BrN3O3 — CID 58515256

IUPAC5-bromo-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-N-(4-methylcyclohexyl)pyrimidin-2-amine
SMILESCC1CCC(Nc2ncc(Br)c(OC[C@H]3COCCO3)n2)CC1
InChIInChI=1S/C16H24BrN3O3/c1-11-2-4-12(5-3-11)19-16-18-8-14(17)15(20-16)23-10-13-9-21-6-7-22-13/h8,11-13H,2-7,9-10H2,1H3,(H,18,19,20)/t11?,12?,13-/m1/s1
InChIKeyJNSGNZFKSWSEHQ-WXRRBKDZSA-N
MW386.29 g/mol
LogP3.02
Rot. Bonds5

About 5-bromo-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-N-(4-methylcyclohexyl)pyrimidin-2-amine

5-bromo-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-N-(4-methylcyclohexyl)pyrimidin-2-amine (PubChem CID 58515256) has the molecular formula C16H24BrN3O3 and a molecular weight of 386.29 g/mol. Its IUPAC name is 5-bromo-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-N-(4-methylcyclohexyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-N-(4-methylcyclohexyl)pyrimidin-2-amine
PubChem CID58515256
Molecular FormulaC16H24BrN3O3
Molecular Weight386.29 g/mol
Exact Mass385.10
IUPAC Name5-bromo-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-N-(4-methylcyclohexyl)pyrimidin-2-amine
SMILESCC1CCC(Nc2ncc(Br)c(OC[C@H]3COCCO3)n2)CC1
InChIInChI=1S/C16H24BrN3O3/c1-11-2-4-12(5-3-11)19-16-18-8-14(17)15(20-16)23-10-13-9-21-6-7-22-13/h8,11-13H,2-7,9-10H2,1H3,(H,18,19,20)/t11?,12?,13-/m1/s1
InChIKeyJNSGNZFKSWSEHQ-WXRRBKDZSA-N
XLogP3.02
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-N-(4-methylcyclohexyl)pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-N-(4-methylcyclohexyl)pyrimidin-2-amine (CID 58515256) is 5-bromo-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-N-(4-methylcyclohexyl)pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-N-(4-methylcyclohexyl)pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-N-(4-methylcyclohexyl)pyrimidin-2-amine is CC1CCC(Nc2ncc(Br)c(OC[C@H]3COCCO3)n2)CC1.
What is the InChIKey of 5-bromo-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-N-(4-methylcyclohexyl)pyrimidin-2-amine?
The InChIKey is JNSGNZFKSWSEHQ-WXRRBKDZSA-N. The full InChI is InChI=1S/C16H24BrN3O3/c1-11-2-4-12(5-3-11)19-16-18-8-14(17)15(20-16)23-10-13-9-21-6-7-22-13/h8,11-13H,2-7,9-10H2,1H3,(H,18,19,20)/t11?,12?,13-/m1/s1.
What are the key properties of 5-bromo-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-N-(4-methylcyclohexyl)pyrimidin-2-amine?
5-bromo-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-N-(4-methylcyclohexyl)pyrimidin-2-amine has a molecular weight of 386.29 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-N-(4-methylcyclohexyl)pyrimidin-2-amine is sourced from PubChem (CID 58515256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).