5-bromo-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-2-carboxamide

C18H16BrClN4O2 — CID 155212972

IUPAC5-bromo-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-2-carboxamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)c3ncc(Br)cn3)CC2)cc1Cl
InChIInChI=1S/C18H16BrClN4O2/c19-12-9-22-17(23-10-12)18(25)24-13-2-5-14(6-3-13)26-15-4-1-11(8-21)16(20)7-15/h1,4,7,9-10,13-14H,2-3,5-6H2,(H,24,25)
InChIKeyQLPUZSPTIXGPQP-UHFFFAOYSA-N
MW435.71 g/mol
LogP3.88
Rot. Bonds4

About 5-bromo-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-2-carboxamide

5-bromo-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-2-carboxamide (PubChem CID 155212972) has the molecular formula C18H16BrClN4O2 and a molecular weight of 435.71 g/mol. Its IUPAC name is 5-bromo-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-2-carboxamide
PubChem CID155212972
Molecular FormulaC18H16BrClN4O2
Molecular Weight435.71 g/mol
Exact Mass434.01
IUPAC Name5-bromo-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-2-carboxamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)c3ncc(Br)cn3)CC2)cc1Cl
InChIInChI=1S/C18H16BrClN4O2/c19-12-9-22-17(23-10-12)18(25)24-13-2-5-14(6-3-13)26-15-4-1-11(8-21)16(20)7-15/h1,4,7,9-10,13-14H,2-3,5-6H2,(H,24,25)
InChIKeyQLPUZSPTIXGPQP-UHFFFAOYSA-N
XLogP3.88
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.71
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-2-carboxamide (CID 155212972) is 5-bromo-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-2-carboxamide is N#Cc1ccc(OC2CCC(NC(=O)c3ncc(Br)cn3)CC2)cc1Cl.
What is the InChIKey of 5-bromo-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-2-carboxamide?
The InChIKey is QLPUZSPTIXGPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN4O2/c19-12-9-22-17(23-10-12)18(25)24-13-2-5-14(6-3-13)26-15-4-1-11(8-21)16(20)7-15/h1,4,7,9-10,13-14H,2-3,5-6H2,(H,24,25).
What are the key properties of 5-bromo-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-2-carboxamide?
5-bromo-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-2-carboxamide has a molecular weight of 435.71 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 155212972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).