3-[(5-amino-3-pyridinyl)methyl]-7-hydroxy-4-methylchromen-2-one

C16H14N2O3 — CID 131848941

IUPAC3-[(5-amino-3-pyridinyl)methyl]-7-hydroxy-4-methylchromen-2-one
SMILESCc1c(Cc2cncc(N)c2)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C16H14N2O3/c1-9-13-3-2-12(19)6-15(13)21-16(20)14(9)5-10-4-11(17)8-18-7-10/h2-4,6-8,19H,5,17H2,1H3
InChIKeyFXPDBZDMWMJQDY-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.38
Rot. Bonds2

About 3-[(5-amino-3-pyridinyl)methyl]-7-hydroxy-4-methylchromen-2-one

3-[(5-amino-3-pyridinyl)methyl]-7-hydroxy-4-methylchromen-2-one (PubChem CID 131848941) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[(5-amino-3-pyridinyl)methyl]-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[(5-amino-3-pyridinyl)methyl]-7-hydroxy-4-methylchromen-2-one
PubChem CID131848941
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name3-[(5-amino-3-pyridinyl)methyl]-7-hydroxy-4-methylchromen-2-one
SMILESCc1c(Cc2cncc(N)c2)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C16H14N2O3/c1-9-13-3-2-12(19)6-15(13)21-16(20)14(9)5-10-4-11(17)8-18-7-10/h2-4,6-8,19H,5,17H2,1H3
InChIKeyFXPDBZDMWMJQDY-UHFFFAOYSA-N
XLogP2.38
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
7-hydroxy-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-methylchromen-2-one
CID 71664587
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
CID 88930307
CID 88930307
7-hydroxy-4-methyl-3-phosphanylchromen-2-one
CID 88515701
5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid
CID 174692829
4-ethyl-7-hydroxy-3-methylchromen-2-one
CID 13309299
N-[4-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 87181337
7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one
CID 58676736
7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one
CID 89185013
3-benzyl-4,7-dihydroxychromen-2-one
CID 54682330
7-hydroxy-3-(4-hydroxyphenyl)-4-methylchromen-2-one
CID 10221024

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-3-pyridinyl)methyl]-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 3-[(5-amino-3-pyridinyl)methyl]-7-hydroxy-4-methylchromen-2-one (CID 131848941) is 3-[(5-amino-3-pyridinyl)methyl]-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 3-[(5-amino-3-pyridinyl)methyl]-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 3-[(5-amino-3-pyridinyl)methyl]-7-hydroxy-4-methylchromen-2-one is Cc1c(Cc2cncc(N)c2)c(=O)oc2cc(O)ccc12.
What is the InChIKey of 3-[(5-amino-3-pyridinyl)methyl]-7-hydroxy-4-methylchromen-2-one?
The InChIKey is FXPDBZDMWMJQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-9-13-3-2-12(19)6-15(13)21-16(20)14(9)5-10-4-11(17)8-18-7-10/h2-4,6-8,19H,5,17H2,1H3.
What are the key properties of 3-[(5-amino-3-pyridinyl)methyl]-7-hydroxy-4-methylchromen-2-one?
3-[(5-amino-3-pyridinyl)methyl]-7-hydroxy-4-methylchromen-2-one has a molecular weight of 282.30 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-3-pyridinyl)methyl]-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 131848941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).