methyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate

C20H19ClN4O2 — CID 112917833

IUPACmethyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)cc(NCc3ccccc3Cl)n2)cc1
InChIInChI=1S/C20H19ClN4O2/c1-13-11-18(22-12-15-5-3-4-6-17(15)21)25-20(23-13)24-16-9-7-14(8-10-16)19(26)27-2/h3-11H,12H2,1-2H3,(H2,22,23,24,25)
InChIKeyRVIIWKFRNDCLEL-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.58
Rot. Bonds6

About methyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate

methyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112917833) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is methyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112917833
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Namemethyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)cc(NCc3ccccc3Cl)n2)cc1
InChIInChI=1S/C20H19ClN4O2/c1-13-11-18(22-12-15-5-3-4-6-17(15)21)25-20(23-13)24-16-9-7-14(8-10-16)19(26)27-2/h3-11H,12H2,1-2H3,(H2,22,23,24,25)
InChIKeyRVIIWKFRNDCLEL-UHFFFAOYSA-N
XLogP4.58
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

4-N-[(2-chlorophenyl)methyl]-6-methyl-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112917792
methyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929619
methyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112921006
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112918264
2-N-(2-chlorophenyl)-4-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917807
ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915600
4-N-[(2-chlorophenyl)methyl]-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 80786647
methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915578
methyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112928389
ethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112891859
methyl 4-[[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112928934

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate (CID 112917833) is methyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(C)cc(NCc3ccccc3Cl)n2)cc1.
What is the InChIKey of methyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is RVIIWKFRNDCLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-13-11-18(22-12-15-5-3-4-6-17(15)21)25-20(23-13)24-16-9-7-14(8-10-16)19(26)27-2/h3-11H,12H2,1-2H3,(H2,22,23,24,25).
What are the key properties of methyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 382.85 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112917833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).