2-tert-butyl-4-chloropyrimidine-5-carboxylic acid;methyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate

C19H24Cl2N4O4 — CID 167586917

IUPAC2-tert-butyl-4-chloropyrimidine-5-carboxylic acid;methyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate
SMILESCC(C)(C)c1ncc(C(=O)O)c(Cl)n1.COC(=O)c1cnc(C(C)(C)C)nc1Cl
InChIInChI=1S/C10H13ClN2O2.C9H11ClN2O2/c1-10(2,3)9-12-5-6(7(11)13-9)8(14)15-4;1-9(2,3)8-11-4-5(7(13)14)6(10)12-8/h5H,1-4H3;4H,1-3H3,(H,13,14)
InChIKeyHXOIXPHVFNMJBF-UHFFFAOYSA-N
MW443.33 g/mol
LogP4.34
Rot. Bonds2

About 2-tert-butyl-4-chloropyrimidine-5-carboxylic acid;methyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate

2-tert-butyl-4-chloropyrimidine-5-carboxylic acid;methyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate (PubChem CID 167586917) has the molecular formula C19H24Cl2N4O4 and a molecular weight of 443.33 g/mol. Its IUPAC name is 2-tert-butyl-4-chloropyrimidine-5-carboxylic acid;methyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-tert-butyl-4-chloropyrimidine-5-carboxylic acid;methyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate
PubChem CID167586917
Molecular FormulaC19H24Cl2N4O4
Molecular Weight443.33 g/mol
Exact Mass442.12
IUPAC Name2-tert-butyl-4-chloropyrimidine-5-carboxylic acid;methyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate
SMILESCC(C)(C)c1ncc(C(=O)O)c(Cl)n1.COC(=O)c1cnc(C(C)(C)C)nc1Cl
InChIInChI=1S/C10H13ClN2O2.C9H11ClN2O2/c1-10(2,3)9-12-5-6(7(11)13-9)8(14)15-4;1-9(2,3)8-11-4-5(7(13)14)6(10)12-8/h5H,1-4H3;4H,1-3H3,(H,13,14)
InChIKeyHXOIXPHVFNMJBF-UHFFFAOYSA-N
XLogP4.34
TPSA115.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-2-(trichloromethyl)pyrimidine-5-carboxylic acid
CID 165467229
methyl 2-tert-butyl-4-(dimethylamino)pyrimidine-5-carboxylate
CID 116865092
methyl 2-tert-butylpyrimidine-5-carboxylate
CID 11446870
ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate
CID 172639270
methyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 87230257
methyl 4-chloro-2-(4-chlorophenyl)pyrimidine-5-carboxylate
CID 82169038
ethyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate;ethyl 2-tert-butyl-4-(2,4,6-trimethylphenoxy)pyrimidine-5-carboxylate
CID 160937257
2-chloro-5-methylpyridine-3-carboxylic acid;methyl 2-chloro-5-methylpyridine-3-carboxylate
CID 159563322
methyl 4-chloro-2-(4-methoxyphenyl)pyrimidine-5-carboxylate
CID 82169044
4-chloro-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid
CID 117225342
2-tert-butyl-4-chloro-5-methylpyrimidine
CID 24903847
methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxylate
CID 114213751

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloropyrimidine-5-carboxylic acid;methyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate?
The IUPAC name of 2-tert-butyl-4-chloropyrimidine-5-carboxylic acid;methyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate (CID 167586917) is 2-tert-butyl-4-chloropyrimidine-5-carboxylic acid;methyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate.
What is the SMILES notation for 2-tert-butyl-4-chloropyrimidine-5-carboxylic acid;methyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate?
The canonical SMILES for 2-tert-butyl-4-chloropyrimidine-5-carboxylic acid;methyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate is CC(C)(C)c1ncc(C(=O)O)c(Cl)n1.COC(=O)c1cnc(C(C)(C)C)nc1Cl.
What is the InChIKey of 2-tert-butyl-4-chloropyrimidine-5-carboxylic acid;methyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate?
The InChIKey is HXOIXPHVFNMJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2.C9H11ClN2O2/c1-10(2,3)9-12-5-6(7(11)13-9)8(14)15-4;1-9(2,3)8-11-4-5(7(13)14)6(10)12-8/h5H,1-4H3;4H,1-3H3,(H,13,14).
What are the key properties of 2-tert-butyl-4-chloropyrimidine-5-carboxylic acid;methyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate?
2-tert-butyl-4-chloropyrimidine-5-carboxylic acid;methyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate has a molecular weight of 443.33 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloropyrimidine-5-carboxylic acid;methyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate is sourced from PubChem (CID 167586917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).