(2-chloropyrimidin-4-yl)methyl acetate

C7H7ClN2O2 — CID 121394527

IUPAC(2-chloropyrimidin-4-yl)methyl acetate
SMILESCC(=O)OCc1ccnc(Cl)n1
InChIInChI=1S/C7H7ClN2O2/c1-5(11)12-4-6-2-3-9-7(8)10-6/h2-3H,4H2,1H3
InChIKeyFXHOHCIGIGBTHS-UHFFFAOYSA-N
MW186.60 g/mol
LogP1.19
Rot. Bonds2

About (2-chloropyrimidin-4-yl)methyl acetate

(2-chloropyrimidin-4-yl)methyl acetate (PubChem CID 121394527) has the molecular formula C7H7ClN2O2 and a molecular weight of 186.60 g/mol. Its IUPAC name is (2-chloropyrimidin-4-yl)methyl acetate.

Molecular Properties

Compound Name(2-chloropyrimidin-4-yl)methyl acetate
PubChem CID121394527
Molecular FormulaC7H7ClN2O2
Molecular Weight186.60 g/mol
Exact Mass186.02
IUPAC Name(2-chloropyrimidin-4-yl)methyl acetate
SMILESCC(=O)OCc1ccnc(Cl)n1
InChIInChI=1S/C7H7ClN2O2/c1-5(11)12-4-6-2-3-9-7(8)10-6/h2-3H,4H2,1H3
InChIKeyFXHOHCIGIGBTHS-UHFFFAOYSA-N
XLogP1.19
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.60
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl pyrimidine-4-carboxylate
CID 254248
Ethyl pyrimidine-4-carboxylate
CID 13639438
4-(Dimethoxymethyl)pyrimidin-2-amine
CID 4913032
4-(Dimethoxymethyl)-2-(methylsulfanyl)pyrimidine
CID 15407007
4-(methoxymethyl)-N,N-dimethylpyrimidin-2-amine
CID 10630914
4-(Dimethoxymethyl)-2-methylpyrimidine
CID 2799572
Methyl 2-methoxypyrimidine-4-carboxylate
CID 12570284
Methyl 2-methylpyrimidine-4-carboxylate
CID 12946332
2-Cyclopropyl-4-(dimethoxymethyl)pyrimidine
CID 17750124
4-(Dimethoxymethyl)-2-(trifluoromethyl)pyrimidine
CID 17750125
Methyl 2-fluoropyrimidine-4-carboxylate
CID 19868782
Ethyl 2-chloropyrimidine-4-carboxylate
CID 22509306

Frequently Asked Questions

What is the IUPAC name of (2-chloropyrimidin-4-yl)methyl acetate?
The IUPAC name of (2-chloropyrimidin-4-yl)methyl acetate (CID 121394527) is (2-chloropyrimidin-4-yl)methyl acetate.
What is the SMILES notation for (2-chloropyrimidin-4-yl)methyl acetate?
The canonical SMILES for (2-chloropyrimidin-4-yl)methyl acetate is CC(=O)OCc1ccnc(Cl)n1.
What is the InChIKey of (2-chloropyrimidin-4-yl)methyl acetate?
The InChIKey is FXHOHCIGIGBTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2/c1-5(11)12-4-6-2-3-9-7(8)10-6/h2-3H,4H2,1H3.
What are the key properties of (2-chloropyrimidin-4-yl)methyl acetate?
(2-chloropyrimidin-4-yl)methyl acetate has a molecular weight of 186.60 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloropyrimidin-4-yl)methyl acetate is sourced from PubChem (CID 121394527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).