(4-bromophenyl)methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate

C15H14BrClN2O2 — CID 78980771

IUPAC(4-bromophenyl)methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
SMILESCC(C)c1ncc(Cl)c(C(=O)OCc2ccc(Br)cc2)n1
InChIInChI=1S/C15H14BrClN2O2/c1-9(2)14-18-7-12(17)13(19-14)15(20)21-8-10-3-5-11(16)6-4-10/h3-7,9H,8H2,1-2H3
InChIKeyXMJVRIDMFVDOBM-UHFFFAOYSA-N
MW369.65 g/mol
LogP4.37
Rot. Bonds4

About (4-bromophenyl)methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate

(4-bromophenyl)methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate (PubChem CID 78980771) has the molecular formula C15H14BrClN2O2 and a molecular weight of 369.65 g/mol. Its IUPAC name is (4-bromophenyl)methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
PubChem CID78980771
Molecular FormulaC15H14BrClN2O2
Molecular Weight369.65 g/mol
Exact Mass367.99
IUPAC Name(4-bromophenyl)methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
SMILESCC(C)c1ncc(Cl)c(C(=O)OCc2ccc(Br)cc2)n1
InChIInChI=1S/C15H14BrClN2O2/c1-9(2)14-18-7-12(17)13(19-14)15(20)21-8-10-3-5-11(16)6-4-10/h3-7,9H,8H2,1-2H3
InChIKeyXMJVRIDMFVDOBM-UHFFFAOYSA-N
XLogP4.37
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.65
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

thiophen-2-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
CID 62047338
oxolan-3-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
CID 62046470
(4-carbamoylphenyl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42040603
(4-bromophenyl)methyl 6-chloropyridine-2-carboxylate
CID 78990394
N'-acetyl-5-chloro-2-propan-2-ylpyrimidine-4-carbohydrazide
CID 62047155
N-(2-aminoethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide;hydrochloride
CID 119382250
N-(4-bromo-2-pyridinyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide
CID 102674171
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 86857022
ethyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoate
CID 47462370
(3,5-dimethylcyclohexyl) 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
CID 64731849
(4-bromophenyl)methyl 2-aminopropanoate
CID 79016894
5-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 86858726

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
The IUPAC name of (4-bromophenyl)methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate (CID 78980771) is (4-bromophenyl)methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate is CC(C)c1ncc(Cl)c(C(=O)OCc2ccc(Br)cc2)n1.
What is the InChIKey of (4-bromophenyl)methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
The InChIKey is XMJVRIDMFVDOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2O2/c1-9(2)14-18-7-12(17)13(19-14)15(20)21-8-10-3-5-11(16)6-4-10/h3-7,9H,8H2,1-2H3.
What are the key properties of (4-bromophenyl)methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate?
(4-bromophenyl)methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate has a molecular weight of 369.65 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 78980771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).