N-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)pyrimidin-2-amine

C13H19N3O2 — CID 71977952

IUPACN-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)pyrimidin-2-amine
SMILESc1cnc(NCC2CCC3(CC2)OCCO3)nc1
InChIInChI=1S/C13H19N3O2/c1-6-14-12(15-7-1)16-10-11-2-4-13(5-3-11)17-8-9-18-13/h1,6-7,11H,2-5,8-10H2,(H,14,15,16)
InChIKeyPSJKPCSKLNRMEI-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.82
Rot. Bonds3

About N-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)pyrimidin-2-amine

N-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)pyrimidin-2-amine (PubChem CID 71977952) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)pyrimidin-2-amine
PubChem CID71977952
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)pyrimidin-2-amine
SMILESc1cnc(NCC2CCC3(CC2)OCCO3)nc1
InChIInChI=1S/C13H19N3O2/c1-6-14-12(15-7-1)16-10-11-2-4-13(5-3-11)17-8-9-18-13/h1,6-7,11H,2-5,8-10H2,(H,14,15,16)
InChIKeyPSJKPCSKLNRMEI-UHFFFAOYSA-N
XLogP1.82
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)pyrimidin-2-amine?
The IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)pyrimidin-2-amine (CID 71977952) is N-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for N-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)pyrimidin-2-amine is c1cnc(NCC2CCC3(CC2)OCCO3)nc1.
What is the InChIKey of N-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)pyrimidin-2-amine?
The InChIKey is PSJKPCSKLNRMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-6-14-12(15-7-1)16-10-11-2-4-13(5-3-11)17-8-9-18-13/h1,6-7,11H,2-5,8-10H2,(H,14,15,16).
What are the key properties of N-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)pyrimidin-2-amine?
N-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)pyrimidin-2-amine has a molecular weight of 249.31 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 71977952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).