(2-cyano-4-pyridinyl)methyl 2,4-diaminobenzoate

C14H12N4O2 — CID 63881223

IUPAC(2-cyano-4-pyridinyl)methyl 2,4-diaminobenzoate
SMILESN#Cc1cc(COC(=O)c2ccc(N)cc2N)ccn1
InChIInChI=1S/C14H12N4O2/c15-7-11-5-9(3-4-18-11)8-20-14(19)12-2-1-10(16)6-13(12)17/h1-6H,8,16-17H2
InChIKeyZDPKXQZVGNITAS-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.47
Rot. Bonds3

About (2-cyano-4-pyridinyl)methyl 2,4-diaminobenzoate

(2-cyano-4-pyridinyl)methyl 2,4-diaminobenzoate (PubChem CID 63881223) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is (2-cyano-4-pyridinyl)methyl 2,4-diaminobenzoate.

Molecular Properties

Compound Name(2-cyano-4-pyridinyl)methyl 2,4-diaminobenzoate
PubChem CID63881223
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name(2-cyano-4-pyridinyl)methyl 2,4-diaminobenzoate
SMILESN#Cc1cc(COC(=O)c2ccc(N)cc2N)ccn1
InChIInChI=1S/C14H12N4O2/c15-7-11-5-9(3-4-18-11)8-20-14(19)12-2-1-10(16)6-13(12)17/h1-6H,8,16-17H2
InChIKeyZDPKXQZVGNITAS-UHFFFAOYSA-N
XLogP1.47
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-cyano-4-pyridinyl)methyl 4-aminobenzoate
CID 63881412
(2-cyano-4-pyridinyl)methyl 3-aminobenzoate
CID 63880643
(2-cyano-4-pyridinyl)methyl 2-amino-6-methoxybenzoate
CID 81395074
(2-chloro-4-pyridinyl)methyl 4-amino-2-chlorobenzoate
CID 138041424
4-[(3-aminophenoxy)methyl]pyridine-2-carbonitrile
CID 63888827
(2-cyano-4-pyridinyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 63881233
(3-carbamoylphenyl)methyl 2,4-diaminobenzoate
CID 61321979
4-[(2-acetyl-5-methylphenoxy)methyl]pyridine-2-carbonitrile
CID 63883310
4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid
CID 107671245
4-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile
CID 63889415
4-[(4-hydroxyphenoxy)methyl]pyridine-2-carbonitrile
CID 63882551
3-chloropropyl 2,4-diaminobenzoate
CID 19862798

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-pyridinyl)methyl 2,4-diaminobenzoate?
The IUPAC name of (2-cyano-4-pyridinyl)methyl 2,4-diaminobenzoate (CID 63881223) is (2-cyano-4-pyridinyl)methyl 2,4-diaminobenzoate.
What is the SMILES notation for (2-cyano-4-pyridinyl)methyl 2,4-diaminobenzoate?
The canonical SMILES for (2-cyano-4-pyridinyl)methyl 2,4-diaminobenzoate is N#Cc1cc(COC(=O)c2ccc(N)cc2N)ccn1.
What is the InChIKey of (2-cyano-4-pyridinyl)methyl 2,4-diaminobenzoate?
The InChIKey is ZDPKXQZVGNITAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c15-7-11-5-9(3-4-18-11)8-20-14(19)12-2-1-10(16)6-13(12)17/h1-6H,8,16-17H2.
What are the key properties of (2-cyano-4-pyridinyl)methyl 2,4-diaminobenzoate?
(2-cyano-4-pyridinyl)methyl 2,4-diaminobenzoate has a molecular weight of 268.28 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-pyridinyl)methyl 2,4-diaminobenzoate is sourced from PubChem (CID 63881223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).