tert-butyl 4-[(4-chloro-5-methylpyrimidin-2-yl)amino]benzoate

C16H18ClN3O2 — CID 89293646

IUPACtert-butyl 4-[(4-chloro-5-methylpyrimidin-2-yl)amino]benzoate
SMILESCc1cnc(Nc2ccc(C(=O)OC(C)(C)C)cc2)nc1Cl
InChIInChI=1S/C16H18ClN3O2/c1-10-9-18-15(20-13(10)17)19-12-7-5-11(6-8-12)14(21)22-16(2,3)4/h5-9H,1-4H3,(H,18,19,20)
InChIKeyCIKXVADFQAIOCA-UHFFFAOYSA-N
MW319.79 g/mol
LogP4.14
Rot. Bonds3

About tert-butyl 4-[(4-chloro-5-methylpyrimidin-2-yl)amino]benzoate

tert-butyl 4-[(4-chloro-5-methylpyrimidin-2-yl)amino]benzoate (PubChem CID 89293646) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is tert-butyl 4-[(4-chloro-5-methylpyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chloro-5-methylpyrimidin-2-yl)amino]benzoate
PubChem CID89293646
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Nametert-butyl 4-[(4-chloro-5-methylpyrimidin-2-yl)amino]benzoate
SMILESCc1cnc(Nc2ccc(C(=O)OC(C)(C)C)cc2)nc1Cl
InChIInChI=1S/C16H18ClN3O2/c1-10-9-18-15(20-13(10)17)19-12-7-5-11(6-8-12)14(21)22-16(2,3)4/h5-9H,1-4H3,(H,18,19,20)
InChIKeyCIKXVADFQAIOCA-UHFFFAOYSA-N
XLogP4.14
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(hydroxyamino)benzoate
CID 45089836
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 5271605
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118
methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]anilino]pyridine-3-carboxylate
CID 155133955
tert-butyl 4-[[7-cyclopentyl-6-(piperidine-1-carbonyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate;molecular hydrogen
CID 178155502
4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoic acid;4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoyl chloride
CID 157235877
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
CID 142695853
4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide
CID 146252488
tert-butyl 4-[[5-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84820065
4-[(8-methylquinazolin-2-yl)amino]benzoic acid
CID 150737082
methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate
CID 112899747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chloro-5-methylpyrimidin-2-yl)amino]benzoate?
The IUPAC name of tert-butyl 4-[(4-chloro-5-methylpyrimidin-2-yl)amino]benzoate (CID 89293646) is tert-butyl 4-[(4-chloro-5-methylpyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-[(4-chloro-5-methylpyrimidin-2-yl)amino]benzoate?
The canonical SMILES for tert-butyl 4-[(4-chloro-5-methylpyrimidin-2-yl)amino]benzoate is Cc1cnc(Nc2ccc(C(=O)OC(C)(C)C)cc2)nc1Cl.
What is the InChIKey of tert-butyl 4-[(4-chloro-5-methylpyrimidin-2-yl)amino]benzoate?
The InChIKey is CIKXVADFQAIOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-10-9-18-15(20-13(10)17)19-12-7-5-11(6-8-12)14(21)22-16(2,3)4/h5-9H,1-4H3,(H,18,19,20).
What are the key properties of tert-butyl 4-[(4-chloro-5-methylpyrimidin-2-yl)amino]benzoate?
tert-butyl 4-[(4-chloro-5-methylpyrimidin-2-yl)amino]benzoate has a molecular weight of 319.79 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chloro-5-methylpyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 89293646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).