methyl 4-chloropyrimidine-2-carboxylate

C6H5ClN2O2 — CID 64989066

IUPACmethyl 4-chloropyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(Cl)n1
InChIInChI=1S/C6H5ClN2O2/c1-11-6(10)5-8-3-2-4(7)9-5/h2-3H,1H3
InChIKeyDIHSXFKKXMHFBI-UHFFFAOYSA-N
MW172.57 g/mol
LogP0.92
Rot. Bonds1

About methyl 4-chloropyrimidine-2-carboxylate

methyl 4-chloropyrimidine-2-carboxylate (PubChem CID 64989066) has the molecular formula C6H5ClN2O2 and a molecular weight of 172.57 g/mol. Its IUPAC name is methyl 4-chloropyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloropyrimidine-2-carboxylate
PubChem CID64989066
Molecular FormulaC6H5ClN2O2
Molecular Weight172.57 g/mol
Exact Mass172.00
IUPAC Namemethyl 4-chloropyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(Cl)n1
InChIInChI=1S/C6H5ClN2O2/c1-11-6(10)5-8-3-2-4(7)9-5/h2-3H,1H3
InChIKeyDIHSXFKKXMHFBI-UHFFFAOYSA-N
XLogP0.92
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.57
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-propan-2-ylpyrimidine-2-carboxylate
CID 59618477
methyl 4-tert-butylpyrimidine-2-carboxylate
CID 116901231
methyl 4-(3-chloropropyl)pyrimidine-2-carboxylate
CID 141400415
methyl 4-(3-amino-4-chloropyrazol-1-yl)pyrimidine-2-carboxylate
CID 66286137
methyl 4-[(3-methoxy-3-oxopropyl)amino]pyrimidine-2-carboxylate
CID 66285632
methyl 4-(2-amino-2-methylpropoxy)pyrimidine-2-carboxylate
CID 66285141
methyl 4-(butan-2-ylamino)pyrimidine-2-carboxylate
CID 66287417
4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid
CID 66288597
methyl 4-(2-hydroxyphenyl)sulfanylpyrimidine-2-carboxylate
CID 66287135
methyl 4-morpholin-4-ylpyrimidine-2-carboxylate
CID 150936080
methyl 4-(dicyclopropylmethylamino)pyrimidine-2-carboxylate
CID 66285647
methyl 6-chloroisoquinoline-1-carboxylate
CID 82572070

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloropyrimidine-2-carboxylate?
The IUPAC name of methyl 4-chloropyrimidine-2-carboxylate (CID 64989066) is methyl 4-chloropyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-chloropyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-chloropyrimidine-2-carboxylate is COC(=O)c1nccc(Cl)n1.
What is the InChIKey of methyl 4-chloropyrimidine-2-carboxylate?
The InChIKey is DIHSXFKKXMHFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O2/c1-11-6(10)5-8-3-2-4(7)9-5/h2-3H,1H3.
What are the key properties of methyl 4-chloropyrimidine-2-carboxylate?
methyl 4-chloropyrimidine-2-carboxylate has a molecular weight of 172.57 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloropyrimidine-2-carboxylate is sourced from PubChem (CID 64989066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).