6-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]pyrimidine-4-carboxylate

C15H14ClN2O3- — CID 140735620

IUPAC6-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]pyrimidine-4-carboxylate
SMILESCC[C@@H](C)Oc1ccc(-c2cc(C(=O)[O-])ncn2)cc1Cl
InChIInChI=1S/C15H15ClN2O3/c1-3-9(2)21-14-5-4-10(6-11(14)16)12-7-13(15(19)20)18-8-17-12/h4-9H,3H2,1-2H3,(H,19,20)/p-1/t9-/m1/s1
InChIKeyPSOBNYRYPKZAFV-SECBINFHSA-M
MW305.74 g/mol
LogP2.34
Rot. Bonds5

About 6-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]pyrimidine-4-carboxylate

6-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]pyrimidine-4-carboxylate (PubChem CID 140735620) has the molecular formula C15H14ClN2O3- and a molecular weight of 305.74 g/mol. Its IUPAC name is 6-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name6-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]pyrimidine-4-carboxylate
PubChem CID140735620
Molecular FormulaC15H14ClN2O3-
Molecular Weight305.74 g/mol
Exact Mass305.07
IUPAC Name6-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]pyrimidine-4-carboxylate
SMILESCC[C@@H](C)Oc1ccc(-c2cc(C(=O)[O-])ncn2)cc1Cl
InChIInChI=1S/C15H15ClN2O3/c1-3-9(2)21-14-5-4-10(6-11(14)16)12-7-13(15(19)20)18-8-17-12/h4-9H,3H2,1-2H3,(H,19,20)/p-1/t9-/m1/s1
InChIKeyPSOBNYRYPKZAFV-SECBINFHSA-M
XLogP2.34
TPSA75.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3-chloro-4-cyclopropyloxyphenyl)pyrimidine-4-carboxylate
CID 140735616
6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid
CID 95482943
6-[4-chloro-3-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid
CID 71282758
4-chloro-6-(3-chloro-4-ethoxyphenyl)pyrimidine
CID 24902174
4-[(E)-2-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1-cyanoethenyl]benzoate
CID 2239101
methyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate
CID 67218962
6-(3-fluoro-4-propan-2-yloxyphenyl)pyrimidine-4-carboxylic acid
CID 95478846
6-[3-chloro-4-(oxetan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid
CID 71282615
methyl 2-[[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]amino]acetate
CID 71282712
6-[3-chloro-4-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid
CID 162772506
(Z)-[amino-[6-[3-chloro-4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]methylidene]carbamic acid
CID 144518969
dimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388761

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]pyrimidine-4-carboxylate?
The IUPAC name of 6-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]pyrimidine-4-carboxylate (CID 140735620) is 6-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]pyrimidine-4-carboxylate.
What is the SMILES notation for 6-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]pyrimidine-4-carboxylate?
The canonical SMILES for 6-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]pyrimidine-4-carboxylate is CC[C@@H](C)Oc1ccc(-c2cc(C(=O)[O-])ncn2)cc1Cl.
What is the InChIKey of 6-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]pyrimidine-4-carboxylate?
The InChIKey is PSOBNYRYPKZAFV-SECBINFHSA-M. The full InChI is InChI=1S/C15H15ClN2O3/c1-3-9(2)21-14-5-4-10(6-11(14)16)12-7-13(15(19)20)18-8-17-12/h4-9H,3H2,1-2H3,(H,19,20)/p-1/t9-/m1/s1.
What are the key properties of 6-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]pyrimidine-4-carboxylate?
6-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]pyrimidine-4-carboxylate has a molecular weight of 305.74 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 140735620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).