7-hydroxy-8-methyl-4-[[4-(4-methylpyrimidin-2-yl)anilino]methyl]chromen-2-one

C22H19N3O3 — CID 99186000

IUPAC7-hydroxy-8-methyl-4-[[4-(4-methylpyrimidin-2-yl)anilino]methyl]chromen-2-one
SMILESCc1ccnc(-c2ccc(NCc3cc(=O)oc4c(C)c(O)ccc34)cc2)n1
InChIInChI=1S/C22H19N3O3/c1-13-9-10-23-22(25-13)15-3-5-17(6-4-15)24-12-16-11-20(27)28-21-14(2)19(26)8-7-18(16)21/h3-11,24,26H,12H2,1-2H3
InChIKeyPALVHWCJKFWQBZ-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.18
Rot. Bonds4

About 7-hydroxy-8-methyl-4-[[4-(4-methylpyrimidin-2-yl)anilino]methyl]chromen-2-one

7-hydroxy-8-methyl-4-[[4-(4-methylpyrimidin-2-yl)anilino]methyl]chromen-2-one (PubChem CID 99186000) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 7-hydroxy-8-methyl-4-[[4-(4-methylpyrimidin-2-yl)anilino]methyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-8-methyl-4-[[4-(4-methylpyrimidin-2-yl)anilino]methyl]chromen-2-one
PubChem CID99186000
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name7-hydroxy-8-methyl-4-[[4-(4-methylpyrimidin-2-yl)anilino]methyl]chromen-2-one
SMILESCc1ccnc(-c2ccc(NCc3cc(=O)oc4c(C)c(O)ccc34)cc2)n1
InChIInChI=1S/C22H19N3O3/c1-13-9-10-23-22(25-13)15-3-5-17(6-4-15)24-12-16-11-20(27)28-21-14(2)19(26)8-7-18(16)21/h3-11,24,26H,12H2,1-2H3
InChIKeyPALVHWCJKFWQBZ-UHFFFAOYSA-N
XLogP4.18
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide
CID 31268490
4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one
CID 9345429
4-[(4-acetylanilino)methyl]-7,8-dimethylchromen-2-one
CID 9345895
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
CID 18421403
4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 26674418
4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one
CID 7928687
4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 8992564
4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 9258181
4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 27134592
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159
4-(4-methylpyrimidin-2-yl)benzoic acid
CID 105467466

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-methyl-4-[[4-(4-methylpyrimidin-2-yl)anilino]methyl]chromen-2-one?
The IUPAC name of 7-hydroxy-8-methyl-4-[[4-(4-methylpyrimidin-2-yl)anilino]methyl]chromen-2-one (CID 99186000) is 7-hydroxy-8-methyl-4-[[4-(4-methylpyrimidin-2-yl)anilino]methyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-8-methyl-4-[[4-(4-methylpyrimidin-2-yl)anilino]methyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-8-methyl-4-[[4-(4-methylpyrimidin-2-yl)anilino]methyl]chromen-2-one is Cc1ccnc(-c2ccc(NCc3cc(=O)oc4c(C)c(O)ccc34)cc2)n1.
What is the InChIKey of 7-hydroxy-8-methyl-4-[[4-(4-methylpyrimidin-2-yl)anilino]methyl]chromen-2-one?
The InChIKey is PALVHWCJKFWQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-13-9-10-23-22(25-13)15-3-5-17(6-4-15)24-12-16-11-20(27)28-21-14(2)19(26)8-7-18(16)21/h3-11,24,26H,12H2,1-2H3.
What are the key properties of 7-hydroxy-8-methyl-4-[[4-(4-methylpyrimidin-2-yl)anilino]methyl]chromen-2-one?
7-hydroxy-8-methyl-4-[[4-(4-methylpyrimidin-2-yl)anilino]methyl]chromen-2-one has a molecular weight of 373.41 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-methyl-4-[[4-(4-methylpyrimidin-2-yl)anilino]methyl]chromen-2-one is sourced from PubChem (CID 99186000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).