N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrimidine-2-carboxamide

C20H19BrN4O2 — CID 155219159

IUPACN-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrimidine-2-carboxamide
SMILESN#Cc1ccc(OC2CC3CC(NC(=O)c4ncccn4)CC3C2)cc1Br
InChIInChI=1S/C20H19BrN4O2/c21-18-10-16(3-2-12(18)11-22)27-17-8-13-6-15(7-14(13)9-17)25-20(26)19-23-4-1-5-24-19/h1-5,10,13-15,17H,6-9H2,(H,25,26)
InChIKeyDQYBAONAFIZPPM-UHFFFAOYSA-N
MW427.30 g/mol
LogP3.48
Rot. Bonds4

About N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrimidine-2-carboxamide

N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrimidine-2-carboxamide (PubChem CID 155219159) has the molecular formula C20H19BrN4O2 and a molecular weight of 427.30 g/mol. Its IUPAC name is N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrimidine-2-carboxamide
PubChem CID155219159
Molecular FormulaC20H19BrN4O2
Molecular Weight427.30 g/mol
Exact Mass426.07
IUPAC NameN-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrimidine-2-carboxamide
SMILESN#Cc1ccc(OC2CC3CC(NC(=O)c4ncccn4)CC3C2)cc1Br
InChIInChI=1S/C20H19BrN4O2/c21-18-10-16(3-2-12(18)11-22)27-17-8-13-6-15(7-14(13)9-17)25-20(26)19-23-4-1-5-24-19/h1-5,10,13-15,17H,6-9H2,(H,25,26)
InChIKeyDQYBAONAFIZPPM-UHFFFAOYSA-N
XLogP3.48
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrimidine-2-carboxamide?
The IUPAC name of N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrimidine-2-carboxamide (CID 155219159) is N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrimidine-2-carboxamide?
The canonical SMILES for N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrimidine-2-carboxamide is N#Cc1ccc(OC2CC3CC(NC(=O)c4ncccn4)CC3C2)cc1Br.
What is the InChIKey of N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrimidine-2-carboxamide?
The InChIKey is DQYBAONAFIZPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O2/c21-18-10-16(3-2-12(18)11-22)27-17-8-13-6-15(7-14(13)9-17)25-20(26)19-23-4-1-5-24-19/h1-5,10,13-15,17H,6-9H2,(H,25,26).
What are the key properties of N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrimidine-2-carboxamide?
N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrimidine-2-carboxamide has a molecular weight of 427.30 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 155219159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).