2-[2-(3-bromo-4-cyanophenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile

C21H22BrN5O — CID 162046162

IUPAC2-[2-(3-bromo-4-cyanophenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile
SMILESCC1(C)[C@H](Cc2nc(NCCc3ccc(C#N)c(Br)c3)ncc2C#N)C[C@@H]1O
InChIInChI=1S/C21H22BrN5O/c1-21(2)16(9-19(21)28)8-18-15(11-24)12-26-20(27-18)25-6-5-13-3-4-14(10-23)17(22)7-13/h3-4,7,12,16,19,28H,5-6,8-9H2,1-2H3,(H,25,26,27)/t16-,19+/m1/s1
InChIKeyYXXKAGQXKVFJMB-APWZRJJASA-N
MW440.35 g/mol
LogP3.59
Rot. Bonds6

About 2-[2-(3-bromo-4-cyanophenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile

2-[2-(3-bromo-4-cyanophenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile (PubChem CID 162046162) has the molecular formula C21H22BrN5O and a molecular weight of 440.35 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-cyanophenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(3-bromo-4-cyanophenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile
PubChem CID162046162
Molecular FormulaC21H22BrN5O
Molecular Weight440.35 g/mol
Exact Mass439.10
IUPAC Name2-[2-(3-bromo-4-cyanophenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile
SMILESCC1(C)[C@H](Cc2nc(NCCc3ccc(C#N)c(Br)c3)ncc2C#N)C[C@@H]1O
InChIInChI=1S/C21H22BrN5O/c1-21(2)16(9-19(21)28)8-18-15(11-24)12-26-20(27-18)25-6-5-13-3-4-14(10-23)17(22)7-13/h3-4,7,12,16,19,28H,5-6,8-9H2,1-2H3,(H,25,26,27)/t16-,19+/m1/s1
InChIKeyYXXKAGQXKVFJMB-APWZRJJASA-N
XLogP3.59
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-cyanophenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-(3-bromo-4-cyanophenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile (CID 162046162) is 2-[2-(3-bromo-4-cyanophenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-(3-bromo-4-cyanophenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-(3-bromo-4-cyanophenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile is CC1(C)[C@H](Cc2nc(NCCc3ccc(C#N)c(Br)c3)ncc2C#N)C[C@@H]1O.
What is the InChIKey of 2-[2-(3-bromo-4-cyanophenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile?
The InChIKey is YXXKAGQXKVFJMB-APWZRJJASA-N. The full InChI is InChI=1S/C21H22BrN5O/c1-21(2)16(9-19(21)28)8-18-15(11-24)12-26-20(27-18)25-6-5-13-3-4-14(10-23)17(22)7-13/h3-4,7,12,16,19,28H,5-6,8-9H2,1-2H3,(H,25,26,27)/t16-,19+/m1/s1.
What are the key properties of 2-[2-(3-bromo-4-cyanophenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile?
2-[2-(3-bromo-4-cyanophenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile has a molecular weight of 440.35 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4-cyanophenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 162046162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).