methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate

C17H17ClN4O4 — CID 109300469

IUPACmethyl 4-chloro-3-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2ccnc(N3CCOCC3)n2)c1
InChIInChI=1S/C17H17ClN4O4/c1-25-16(24)11-2-3-12(18)14(10-11)20-15(23)13-4-5-19-17(21-13)22-6-8-26-9-7-22/h2-5,10H,6-9H2,1H3,(H,20,23)
InChIKeyXUDPNTJDMFERST-UHFFFAOYSA-N
MW376.80 g/mol
LogP2.01
Rot. Bonds4

About methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate

methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate (PubChem CID 109300469) has the molecular formula C17H17ClN4O4 and a molecular weight of 376.80 g/mol. Its IUPAC name is methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate
PubChem CID109300469
Molecular FormulaC17H17ClN4O4
Molecular Weight376.80 g/mol
Exact Mass376.09
IUPAC Namemethyl 4-chloro-3-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2ccnc(N3CCOCC3)n2)c1
InChIInChI=1S/C17H17ClN4O4/c1-25-16(24)11-2-3-12(18)14(10-11)20-15(23)13-4-5-19-17(21-13)22-6-8-26-9-7-22/h2-5,10H,6-9H2,1H3,(H,20,23)
InChIKeyXUDPNTJDMFERST-UHFFFAOYSA-N
XLogP2.01
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-chloro-3-[(4-morpholin-4-ylpyridine-2-carbonyl)amino]benzoate
CID 109206683
methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112886627
methyl 4-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate
CID 109300468
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109300470
N-(3,5-dimethylphenyl)-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109300420
N-(2,5-diethylphenyl)-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 136554886
N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109300438
methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109080454
N'-methoxy-N'-methyl-2-morpholin-4-ylpyrimidine-4-carbohydrazide
CID 87482379
methyl 4-chloro-3-morpholin-4-ylbenzoate
CID 7148400
N-(2,5-dichlorophenyl)-6-methyl-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109324340
N-(4-tert-butylphenyl)-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109300433

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate (CID 109300469) is methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2ccnc(N3CCOCC3)n2)c1.
What is the InChIKey of methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate?
The InChIKey is XUDPNTJDMFERST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O4/c1-25-16(24)11-2-3-12(18)14(10-11)20-15(23)13-4-5-19-17(21-13)22-6-8-26-9-7-22/h2-5,10H,6-9H2,1H3,(H,20,23).
What are the key properties of methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate?
methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate has a molecular weight of 376.80 g/mol, XLogP of 2.01, 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-ylpyrimidine-4-carbonyl)amino]benzoate is sourced from PubChem (CID 109300469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).