methyl 3-(2-aminopyrimidin-5-yl)-2-chlorobenzoate

C12H10ClN3O2 — CID 150628065

IUPACmethyl 3-(2-aminopyrimidin-5-yl)-2-chlorobenzoate
SMILESCOC(=O)c1cccc(-c2cnc(N)nc2)c1Cl
InChIInChI=1S/C12H10ClN3O2/c1-18-11(17)9-4-2-3-8(10(9)13)7-5-15-12(14)16-6-7/h2-6H,1H3,(H2,14,15,16)
InChIKeyIXHNJIILXJFNSI-UHFFFAOYSA-N
MW263.68 g/mol
LogP2.17
Rot. Bonds2

About methyl 3-(2-aminopyrimidin-5-yl)-2-chlorobenzoate

methyl 3-(2-aminopyrimidin-5-yl)-2-chlorobenzoate (PubChem CID 150628065) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is methyl 3-(2-aminopyrimidin-5-yl)-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-(2-aminopyrimidin-5-yl)-2-chlorobenzoate
PubChem CID150628065
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Namemethyl 3-(2-aminopyrimidin-5-yl)-2-chlorobenzoate
SMILESCOC(=O)c1cccc(-c2cnc(N)nc2)c1Cl
InChIInChI=1S/C12H10ClN3O2/c1-18-11(17)9-4-2-3-8(10(9)13)7-5-15-12(14)16-6-7/h2-6H,1H3,(H2,14,15,16)
InChIKeyIXHNJIILXJFNSI-UHFFFAOYSA-N
XLogP2.17
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-aminopyrimidin-5-yl)-2-chlorobenzoate
CID 67223256
5-(2,3-dichlorophenyl)pyrimidin-2-amine
CID 79022346
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
2-(6-chloro-3-pyridinyl)-3-methoxycarbonylbenzoic acid
CID 174456248
methyl 2-chloro-3-sulfanylbenzoate
CID 70148782
methyl 2-chloro-3-methoxybenzoate
CID 10262208
5-(2-chlorophenyl)pyrimidin-2-amine;methyl formate
CID 161223968
methyl 2-chloro-3-ethoxybenzoate
CID 153384236
methyl 2-amino-4-phenylpyrimidine-5-carboxylate
CID 15398885
methyl 2-amino-4-bromopyrimidine-5-carboxylate
CID 131422856
methyl 4,5,8-trichloroquinoline-3-carboxylate
CID 102614359
5-(2-chlorophenyl)pyrimidin-2-amine
CID 66520129

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-aminopyrimidin-5-yl)-2-chlorobenzoate?
The IUPAC name of methyl 3-(2-aminopyrimidin-5-yl)-2-chlorobenzoate (CID 150628065) is methyl 3-(2-aminopyrimidin-5-yl)-2-chlorobenzoate.
What is the SMILES notation for methyl 3-(2-aminopyrimidin-5-yl)-2-chlorobenzoate?
The canonical SMILES for methyl 3-(2-aminopyrimidin-5-yl)-2-chlorobenzoate is COC(=O)c1cccc(-c2cnc(N)nc2)c1Cl.
What is the InChIKey of methyl 3-(2-aminopyrimidin-5-yl)-2-chlorobenzoate?
The InChIKey is IXHNJIILXJFNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c1-18-11(17)9-4-2-3-8(10(9)13)7-5-15-12(14)16-6-7/h2-6H,1H3,(H2,14,15,16).
What are the key properties of methyl 3-(2-aminopyrimidin-5-yl)-2-chlorobenzoate?
methyl 3-(2-aminopyrimidin-5-yl)-2-chlorobenzoate has a molecular weight of 263.68 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-aminopyrimidin-5-yl)-2-chlorobenzoate is sourced from PubChem (CID 150628065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).