N-(1,3-benzodioxol-5-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine

C18H20N4O4 — CID 112897546

IUPACN-(1,3-benzodioxol-5-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine
SMILESc1cc(Nc2ccc3c(c2)OCO3)nc(N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C18H20N4O4/c1-2-14-15(24-12-23-14)11-13(1)20-16-3-6-19-17(21-16)22-7-4-18(5-8-22)25-9-10-26-18/h1-3,6,11H,4-5,7-10,12H2,(H,19,20,21)
InChIKeyOPDXVYUVRTYYJD-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.29
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine

N-(1,3-benzodioxol-5-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine (PubChem CID 112897546) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine
PubChem CID112897546
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine
SMILESc1cc(Nc2ccc3c(c2)OCO3)nc(N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C18H20N4O4/c1-2-14-15(24-12-23-14)11-13(1)20-16-3-6-19-17(21-16)22-7-4-18(5-8-22)25-9-10-26-18/h1-3,6,11H,4-5,7-10,12H2,(H,19,20,21)
InChIKeyOPDXVYUVRTYYJD-UHFFFAOYSA-N
XLogP2.29
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-bromophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine
CID 112897545
N-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112898542
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,4,6-trimethylphenyl)pyrimidin-4-amine
CID 112897507
N-(1,3-benzodioxol-5-yl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carboxamide
CID 109215731
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112906443
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(3-methylbutyl)pyrimidin-4-amine
CID 112897491
N-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109300487
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-amine
CID 112922916
N-(1,3-benzodioxol-5-yl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide
CID 109352549
3-(azepan-1-yl)-N-(1,3-benzodioxol-5-yl)-1,2,4-triazin-5-amine
CID 112961433
4-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dipropylpyrimidine-2,4-diamine
CID 112901347
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112906145

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine (CID 112897546) is N-(1,3-benzodioxol-5-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine is c1cc(Nc2ccc3c(c2)OCO3)nc(N2CCC3(CC2)OCCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine?
The InChIKey is OPDXVYUVRTYYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-2-14-15(24-12-23-14)11-13(1)20-16-3-6-19-17(21-16)22-7-4-18(5-8-22)25-9-10-26-18/h1-3,6,11H,4-5,7-10,12H2,(H,19,20,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine?
N-(1,3-benzodioxol-5-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine has a molecular weight of 356.38 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine is sourced from PubChem (CID 112897546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).