(4-chloro-3,5-dimethyl-2-pyridinyl)methanol;ethyl 4-chloro-3,5-dimethylpyridine-2-carboxylate

C18H22Cl2N2O3 — CID 67600413

IUPAC(4-chloro-3,5-dimethyl-2-pyridinyl)methanol;ethyl 4-chloro-3,5-dimethylpyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(C)c(Cl)c1C.Cc1cnc(CO)c(C)c1Cl
InChIInChI=1S/C10H12ClNO2.C8H10ClNO/c1-4-14-10(13)9-7(3)8(11)6(2)5-12-9;1-5-3-10-7(4-11)6(2)8(5)9/h5H,4H2,1-3H3;3,11H,4H2,1-2H3
InChIKeyKEMGTHYTXSIBDN-UHFFFAOYSA-N
MW385.29 g/mol
LogP4.37
Rot. Bonds3

About (4-chloro-3,5-dimethyl-2-pyridinyl)methanol;ethyl 4-chloro-3,5-dimethylpyridine-2-carboxylate

(4-chloro-3,5-dimethyl-2-pyridinyl)methanol;ethyl 4-chloro-3,5-dimethylpyridine-2-carboxylate (PubChem CID 67600413) has the molecular formula C18H22Cl2N2O3 and a molecular weight of 385.29 g/mol. Its IUPAC name is (4-chloro-3,5-dimethyl-2-pyridinyl)methanol;ethyl 4-chloro-3,5-dimethylpyridine-2-carboxylate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethyl-2-pyridinyl)methanol;ethyl 4-chloro-3,5-dimethylpyridine-2-carboxylate
PubChem CID67600413
Molecular FormulaC18H22Cl2N2O3
Molecular Weight385.29 g/mol
Exact Mass384.10
IUPAC Name(4-chloro-3,5-dimethyl-2-pyridinyl)methanol;ethyl 4-chloro-3,5-dimethylpyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(C)c(Cl)c1C.Cc1cnc(CO)c(C)c1Cl
InChIInChI=1S/C10H12ClNO2.C8H10ClNO/c1-4-14-10(13)9-7(3)8(11)6(2)5-12-9;1-5-3-10-7(4-11)6(2)8(5)9/h5H,4H2,1-3H3;3,11H,4H2,1-2H3
InChIKeyKEMGTHYTXSIBDN-UHFFFAOYSA-N
XLogP4.37
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethyl-2-pyridinyl)methanol;ethyl 4-chloro-3,5-dimethylpyridine-2-carboxylate?
The IUPAC name of (4-chloro-3,5-dimethyl-2-pyridinyl)methanol;ethyl 4-chloro-3,5-dimethylpyridine-2-carboxylate (CID 67600413) is (4-chloro-3,5-dimethyl-2-pyridinyl)methanol;ethyl 4-chloro-3,5-dimethylpyridine-2-carboxylate.
What is the SMILES notation for (4-chloro-3,5-dimethyl-2-pyridinyl)methanol;ethyl 4-chloro-3,5-dimethylpyridine-2-carboxylate?
The canonical SMILES for (4-chloro-3,5-dimethyl-2-pyridinyl)methanol;ethyl 4-chloro-3,5-dimethylpyridine-2-carboxylate is CCOC(=O)c1ncc(C)c(Cl)c1C.Cc1cnc(CO)c(C)c1Cl.
What is the InChIKey of (4-chloro-3,5-dimethyl-2-pyridinyl)methanol;ethyl 4-chloro-3,5-dimethylpyridine-2-carboxylate?
The InChIKey is KEMGTHYTXSIBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2.C8H10ClNO/c1-4-14-10(13)9-7(3)8(11)6(2)5-12-9;1-5-3-10-7(4-11)6(2)8(5)9/h5H,4H2,1-3H3;3,11H,4H2,1-2H3.
What are the key properties of (4-chloro-3,5-dimethyl-2-pyridinyl)methanol;ethyl 4-chloro-3,5-dimethylpyridine-2-carboxylate?
(4-chloro-3,5-dimethyl-2-pyridinyl)methanol;ethyl 4-chloro-3,5-dimethylpyridine-2-carboxylate has a molecular weight of 385.29 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethyl-2-pyridinyl)methanol;ethyl 4-chloro-3,5-dimethylpyridine-2-carboxylate is sourced from PubChem (CID 67600413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).