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

C17H19BrN4O2 — CID 112897545

IUPACN-(3-bromophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine
SMILESBrc1cccc(Nc2ccnc(N3CCC4(CC3)OCCO4)n2)c1
InChIInChI=1S/C17H19BrN4O2/c18-13-2-1-3-14(12-13)20-15-4-7-19-16(21-15)22-8-5-17(6-9-22)23-10-11-24-17/h1-4,7,12H,5-6,8-11H2,(H,19,20,21)
InChIKeyKHUAPLYYCGXHRA-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.33
Rot. Bonds3

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

N-(3-bromophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine (PubChem CID 112897545) has the molecular formula C17H19BrN4O2 and a molecular weight of 391.27 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine
PubChem CID112897545
Molecular FormulaC17H19BrN4O2
Molecular Weight391.27 g/mol
Exact Mass390.07
IUPAC NameN-(3-bromophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine
SMILESBrc1cccc(Nc2ccnc(N3CCC4(CC3)OCCO4)n2)c1
InChIInChI=1S/C17H19BrN4O2/c18-13-2-1-3-14(12-13)20-15-4-7-19-16(21-15)22-8-5-17(6-9-22)23-10-11-24-17/h1-4,7,12H,5-6,8-11H2,(H,19,20,21)
InChIKeyKHUAPLYYCGXHRA-UHFFFAOYSA-N
XLogP3.33
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine
CID 112897546
N-(3-bromophenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine
CID 112862737
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,4,6-trimethylphenyl)pyrimidin-4-amine
CID 112897507
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(3-methylbutyl)pyrimidin-4-amine
CID 112897491
methyl 3-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]amino]benzoate
CID 112956656
ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate
CID 112897560
N-(3-bromophenyl)-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112910303
N-(3-chlorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112898349
N-(3-bromophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetamide
CID 108986017
methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate
CID 112862728
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 112923013
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 112922971

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine?
The IUPAC name of N-(3-bromophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine (CID 112897545) is N-(3-bromophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine is Brc1cccc(Nc2ccnc(N3CCC4(CC3)OCCO4)n2)c1.
What is the InChIKey of N-(3-bromophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine?
The InChIKey is KHUAPLYYCGXHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O2/c18-13-2-1-3-14(12-13)20-15-4-7-19-16(21-15)22-8-5-17(6-9-22)23-10-11-24-17/h1-4,7,12H,5-6,8-11H2,(H,19,20,21).
What are the key properties of N-(3-bromophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine?
N-(3-bromophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine has a molecular weight of 391.27 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine is sourced from PubChem (CID 112897545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).