methyl 2-[5-(dimethylaminomethylideneamino)pyrimidin-2-yl]benzoate

C15H16N4O2 — CID 90820142

IUPACmethyl 2-[5-(dimethylaminomethylideneamino)pyrimidin-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ncc(/N=C/N(C)C)cn1
InChIInChI=1S/C15H16N4O2/c1-19(2)10-18-11-8-16-14(17-9-11)12-6-4-5-7-13(12)15(20)21-3/h4-10H,1-3H3/b18-10+
InChIKeyODWLUNUSZPKCLX-VCHYOVAHSA-N
MW284.32 g/mol
LogP2.15
Rot. Bonds4

About methyl 2-[5-(dimethylaminomethylideneamino)pyrimidin-2-yl]benzoate

methyl 2-[5-(dimethylaminomethylideneamino)pyrimidin-2-yl]benzoate (PubChem CID 90820142) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is methyl 2-[5-(dimethylaminomethylideneamino)pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-(dimethylaminomethylideneamino)pyrimidin-2-yl]benzoate
PubChem CID90820142
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Namemethyl 2-[5-(dimethylaminomethylideneamino)pyrimidin-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ncc(/N=C/N(C)C)cn1
InChIInChI=1S/C15H16N4O2/c1-19(2)10-18-11-8-16-14(17-9-11)12-6-4-5-7-13(12)15(20)21-3/h4-10H,1-3H3/b18-10+
InChIKeyODWLUNUSZPKCLX-VCHYOVAHSA-N
XLogP2.15
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(dimethylaminomethylideneamino)-3-(fluoromethoxy)benzoate
CID 157040710
methyl 5-bromo-2-[(E)-dimethylaminomethylideneamino]pyridine-3-carboxylate
CID 118225142
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate
CID 58542024
methyl 2-(dimethylaminomethylideneamino)-4-methoxybenzoate
CID 163274673
methyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate
CID 91733961
methyl 2-(1-phenylisoquinolin-4-yl)benzoate
CID 147957016
CID 54763715
CID 54763715
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
methyl 2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)benzoate
CID 12789660
methyl 4-chloro-2-(dimethylaminomethylideneamino)pyridine-3-carboxylate
CID 177042843

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(dimethylaminomethylideneamino)pyrimidin-2-yl]benzoate?
The IUPAC name of methyl 2-[5-(dimethylaminomethylideneamino)pyrimidin-2-yl]benzoate (CID 90820142) is methyl 2-[5-(dimethylaminomethylideneamino)pyrimidin-2-yl]benzoate.
What is the SMILES notation for methyl 2-[5-(dimethylaminomethylideneamino)pyrimidin-2-yl]benzoate?
The canonical SMILES for methyl 2-[5-(dimethylaminomethylideneamino)pyrimidin-2-yl]benzoate is COC(=O)c1ccccc1-c1ncc(/N=C/N(C)C)cn1.
What is the InChIKey of methyl 2-[5-(dimethylaminomethylideneamino)pyrimidin-2-yl]benzoate?
The InChIKey is ODWLUNUSZPKCLX-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-19(2)10-18-11-8-16-14(17-9-11)12-6-4-5-7-13(12)15(20)21-3/h4-10H,1-3H3/b18-10+.
What are the key properties of methyl 2-[5-(dimethylaminomethylideneamino)pyrimidin-2-yl]benzoate?
methyl 2-[5-(dimethylaminomethylideneamino)pyrimidin-2-yl]benzoate has a molecular weight of 284.32 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(dimethylaminomethylideneamino)pyrimidin-2-yl]benzoate is sourced from PubChem (CID 90820142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).