5-[(2-aminoethylamino)methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one

C24H25N5O2 — CID 162662782

IUPAC5-[(2-aminoethylamino)methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CNCCN)c1
InChIInChI=1S/C24H25N5O2/c1-15-8-16(2)10-17(9-15)20-13-27-23-22(21(20)12-26-7-6-25)24(31)29(14-28-23)18-4-3-5-19(30)11-18/h3-5,8-11,13-14,26,30H,6-7,12,25H2,1-2H3
InChIKeyXAJTTWADQGUPEK-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.82
Rot. Bonds6

About 5-[(2-aminoethylamino)methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one

5-[(2-aminoethylamino)methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 162662782) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 5-[(2-aminoethylamino)methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2-aminoethylamino)methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID162662782
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name5-[(2-aminoethylamino)methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CNCCN)c1
InChIInChI=1S/C24H25N5O2/c1-15-8-16(2)10-17(9-15)20-13-27-23-22(21(20)12-26-7-6-25)24(31)29(14-28-23)18-4-3-5-19(30)11-18/h3-5,8-11,13-14,26,30H,6-7,12,25H2,1-2H3
InChIKeyXAJTTWADQGUPEK-UHFFFAOYSA-N
XLogP2.82
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminoethylamino)methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[(2-aminoethylamino)methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one (CID 162662782) is 5-[(2-aminoethylamino)methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[(2-aminoethylamino)methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[(2-aminoethylamino)methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one is Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CNCCN)c1.
What is the InChIKey of 5-[(2-aminoethylamino)methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is XAJTTWADQGUPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-15-8-16(2)10-17(9-15)20-13-27-23-22(21(20)12-26-7-6-25)24(31)29(14-28-23)18-4-3-5-19(30)11-18/h3-5,8-11,13-14,26,30H,6-7,12,25H2,1-2H3.
What are the key properties of 5-[(2-aminoethylamino)methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one?
5-[(2-aminoethylamino)methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 415.50 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-aminoethylamino)methyl]-6-(3,5-dimethylphenyl)-3-(3-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 162662782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).