methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate

C16H17ClN4O3 — CID 112886627

IUPACmethyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccnc(N3CCOCC3)n2)c1
InChIInChI=1S/C16H17ClN4O3/c1-23-15(22)11-2-3-12(17)13(10-11)19-14-4-5-18-16(20-14)21-6-8-24-9-7-21/h2-5,10H,6-9H2,1H3,(H,18,19,20)
InChIKeyKVQFBJOLHLCXBE-UHFFFAOYSA-N
MW348.79 g/mol
LogP2.50
Rot. Bonds4

About methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate

methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate (PubChem CID 112886627) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
PubChem CID112886627
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Namemethyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccnc(N3CCOCC3)n2)c1
InChIInChI=1S/C16H17ClN4O3/c1-23-15(22)11-2-3-12(17)13(10-11)19-14-4-5-18-16(20-14)21-6-8-24-9-7-21/h2-5,10H,6-9H2,1H3,(H,18,19,20)
InChIKeyKVQFBJOLHLCXBE-UHFFFAOYSA-N
XLogP2.50
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate
CID 109300469
methyl 4-chloro-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]benzoate
CID 109153479
methyl 4-chloro-3-[(4-morpholin-4-ylpyridine-2-carbonyl)amino]benzoate
CID 109206683
methyl 4-chloro-3-[[3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]benzoate
CID 112946081
methyl 4-chloro-3-morpholin-4-ylbenzoate
CID 7148400
methyl 4-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate
CID 109300468
methyl 4-chloro-3-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112885021
4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193859
methyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902133
2-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid
CID 698340
methyl 4-chloro-3-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112886936
methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112883109

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate (CID 112886627) is methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2ccnc(N3CCOCC3)n2)c1.
What is the InChIKey of methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate?
The InChIKey is KVQFBJOLHLCXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-23-15(22)11-2-3-12(17)13(10-11)19-14-4-5-18-16(20-14)21-6-8-24-9-7-21/h2-5,10H,6-9H2,1H3,(H,18,19,20).
What are the key properties of methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate?
methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate has a molecular weight of 348.79 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 112886627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).