N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine

C21H29BrN4 — CID 10811877

IUPACN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
SMILESCCN(c1nc(C)cc(N2CCCCC2)n1)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C21H29BrN4/c1-5-26(19-10-9-17(15(2)3)14-18(19)22)21-23-16(4)13-20(24-21)25-11-7-6-8-12-25/h9-10,13-15H,5-8,11-12H2,1-4H3
InChIKeyFLEKYCKYUITKKY-UHFFFAOYSA-N
MW417.40 g/mol
LogP5.82
Rot. Bonds5

About N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine

N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine (PubChem CID 10811877) has the molecular formula C21H29BrN4 and a molecular weight of 417.40 g/mol. Its IUPAC name is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
PubChem CID10811877
Molecular FormulaC21H29BrN4
Molecular Weight417.40 g/mol
Exact Mass416.16
IUPAC NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
SMILESCCN(c1nc(C)cc(N2CCCCC2)n1)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C21H29BrN4/c1-5-26(19-10-9-17(15(2)3)14-18(19)22)21-23-16(4)13-20(24-21)25-11-7-6-8-12-25/h9-10,13-15H,5-8,11-12H2,1-4H3
InChIKeyFLEKYCKYUITKKY-UHFFFAOYSA-N
XLogP5.82
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.40
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine?
The IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine (CID 10811877) is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine.
What is the SMILES notation for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine?
The canonical SMILES for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine is CCN(c1nc(C)cc(N2CCCCC2)n1)c1ccc(C(C)C)cc1Br.
What is the InChIKey of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine?
The InChIKey is FLEKYCKYUITKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN4/c1-5-26(19-10-9-17(15(2)3)14-18(19)22)21-23-16(4)13-20(24-21)25-11-7-6-8-12-25/h9-10,13-15H,5-8,11-12H2,1-4H3.
What are the key properties of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine?
N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine has a molecular weight of 417.40 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine is sourced from PubChem (CID 10811877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).