N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine

C14H21N3O2 — CID 75483462

IUPACN-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine
SMILESc1cnc(NCC2COC3(CCCCCC3)O2)nc1
InChIInChI=1S/C14H21N3O2/c1-2-4-7-14(6-3-1)18-11-12(19-14)10-17-13-15-8-5-9-16-13/h5,8-9,12H,1-4,6-7,10-11H2,(H,15,16,17)
InChIKeyDMCMIPIDTQMONC-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.35
Rot. Bonds3

About N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine

N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine (PubChem CID 75483462) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine
PubChem CID75483462
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC NameN-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine
SMILESc1cnc(NCC2COC3(CCCCCC3)O2)nc1
InChIInChI=1S/C14H21N3O2/c1-2-4-7-14(6-3-1)18-11-12(19-14)10-17-13-15-8-5-9-16-13/h5,8-9,12H,1-4,6-7,10-11H2,(H,15,16,17)
InChIKeyDMCMIPIDTQMONC-UHFFFAOYSA-N
XLogP2.35
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.35
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[4.6]undecan-3-ylmethyl)pyrimidin-2-amine?
The IUPAC name of N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine (CID 75483462) is N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine is c1cnc(NCC2COC3(CCCCCC3)O2)nc1.
What is the InChIKey of N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine?
The InChIKey is DMCMIPIDTQMONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-2-4-7-14(6-3-1)18-11-12(19-14)10-17-13-15-8-5-9-16-13/h5,8-9,12H,1-4,6-7,10-11H2,(H,15,16,17).
What are the key properties of N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine?
N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)pyrimidin-2-amine has a molecular weight of 263.34 g/mol, XLogP of 2.35, 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[4.6]undecan-3-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 75483462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).