trans-(2-tert-butylpyrimidin-5-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate

C19H21BrN2O2 — CID 166332377

IUPACtrans-(2-tert-butylpyrimidin-5-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)c1ncc(COC(=O)[C@@H]2C[C@H]2c2ccc(Br)cc2)cn1
InChIInChI=1S/C19H21BrN2O2/c1-19(2,3)18-21-9-12(10-22-18)11-24-17(23)16-8-15(16)13-4-6-14(20)7-5-13/h4-7,9-10,15-16H,8,11H2,1-3H3/t15-,16+/m0/s1
InChIKeyNJUWHDKTULGQDA-JKSUJKDBSA-N
MW389.29 g/mol
LogP4.38
Rot. Bonds4

About trans-(2-tert-butylpyrimidin-5-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate

trans-(2-tert-butylpyrimidin-5-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate (PubChem CID 166332377) has the molecular formula C19H21BrN2O2 and a molecular weight of 389.29 g/mol. Its IUPAC name is trans-(2-tert-butylpyrimidin-5-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2-tert-butylpyrimidin-5-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate
PubChem CID166332377
Molecular FormulaC19H21BrN2O2
Molecular Weight389.29 g/mol
Exact Mass388.08
IUPAC Nametrans-(2-tert-butylpyrimidin-5-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)c1ncc(COC(=O)[C@@H]2C[C@H]2c2ccc(Br)cc2)cn1
InChIInChI=1S/C19H21BrN2O2/c1-19(2,3)18-21-9-12(10-22-18)11-24-17(23)16-8-15(16)13-4-6-14(20)7-5-13/h4-7,9-10,15-16H,8,11H2,1-3H3/t15-,16+/m0/s1
InChIKeyNJUWHDKTULGQDA-JKSUJKDBSA-N
XLogP4.38
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze trans-(2-tert-butylpyrimidin-5-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(2-tert-butylpyrimidin-5-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-(2-tert-butylpyrimidin-5-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate (CID 166332377) is trans-(2-tert-butylpyrimidin-5-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2-tert-butylpyrimidin-5-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-(2-tert-butylpyrimidin-5-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate is CC(C)(C)c1ncc(COC(=O)[C@@H]2C[C@H]2c2ccc(Br)cc2)cn1.
What is the InChIKey of trans-(2-tert-butylpyrimidin-5-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate?
The InChIKey is NJUWHDKTULGQDA-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H21BrN2O2/c1-19(2,3)18-21-9-12(10-22-18)11-24-17(23)16-8-15(16)13-4-6-14(20)7-5-13/h4-7,9-10,15-16H,8,11H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of trans-(2-tert-butylpyrimidin-5-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate?
trans-(2-tert-butylpyrimidin-5-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate has a molecular weight of 389.29 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2-tert-butylpyrimidin-5-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 166332377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).