methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate

C18H14ClN3O2 — CID 68901316

IUPACmethyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H14ClN3O2/c1-24-17(23)13-4-8-15(9-5-13)21-18-20-11-10-16(22-18)12-2-6-14(19)7-3-12/h2-11H,1H3,(H,20,21,22)
InChIKeyFONUZYUNEDAMAC-UHFFFAOYSA-N
MW339.78 g/mol
LogP4.33
Rot. Bonds4

About methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate

methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 68901316) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate
PubChem CID68901316
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC Namemethyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H14ClN3O2/c1-24-17(23)13-4-8-15(9-5-13)21-18-20-11-10-16(22-18)12-2-6-14(19)7-3-12/h2-11H,1H3,(H,20,21,22)
InChIKeyFONUZYUNEDAMAC-UHFFFAOYSA-N
XLogP4.33
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide
CID 58716978
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(4-methoxy-2-methylphenyl)benzamide
CID 58716815
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-bis(3-methylbutyl)benzamide
CID 58716932
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58716722
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone
CID 58716855
(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
CID 142946360
4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
CID 142145525
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
CID 58716971
N-(4-methoxyphenyl)-4-(1-methylpyridin-1-ium-4-yl)pyrimidin-2-amine iodide
CID 14722187
1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-5-pyrrol-1-ylpentan-1-one
CID 58599490
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(furan-2-ylmethyl)benzamide
CID 58716628
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 58716618

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate (CID 68901316) is methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is FONUZYUNEDAMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2/c1-24-17(23)13-4-8-15(9-5-13)21-18-20-11-10-16(22-18)12-2-6-14(19)7-3-12/h2-11H,1H3,(H,20,21,22).
What are the key properties of methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 339.78 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 68901316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).