2-[4-(N-methyl-4-morpholin-4-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

C24H23N5O3 — CID 137002303

IUPAC2-[4-(N-methyl-4-morpholin-4-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C24H23N5O3/c1-28(17-2-4-19(5-3-17)29-12-14-31-15-13-29)18-6-8-20(9-7-18)32-24-26-22-16-25-11-10-21(22)23(30)27-24/h2-11,16H,12-15H2,1H3,(H,26,27,30)
InChIKeyWLMRSZUYFSTETI-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.71
Rot. Bonds5

About 2-[4-(N-methyl-4-morpholin-4-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[4-(N-methyl-4-morpholin-4-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137002303) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[4-(N-methyl-4-morpholin-4-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(N-methyl-4-morpholin-4-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137002303
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name2-[4-(N-methyl-4-morpholin-4-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C24H23N5O3/c1-28(17-2-4-19(5-3-17)29-12-14-31-15-13-29)18-6-8-20(9-7-18)32-24-26-22-16-25-11-10-21(22)23(30)27-24/h2-11,16H,12-15H2,1H3,(H,26,27,30)
InChIKeyWLMRSZUYFSTETI-UHFFFAOYSA-N
XLogP3.71
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(N-methyl-4-morpholin-4-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(N-methyl-4-morpholin-4-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137002303) is 2-[4-(N-methyl-4-morpholin-4-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(N-methyl-4-morpholin-4-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(N-methyl-4-morpholin-4-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is CN(c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-[4-(N-methyl-4-morpholin-4-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is WLMRSZUYFSTETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-28(17-2-4-19(5-3-17)29-12-14-31-15-13-29)18-6-8-20(9-7-18)32-24-26-22-16-25-11-10-21(22)23(30)27-24/h2-11,16H,12-15H2,1H3,(H,26,27,30).
What are the key properties of 2-[4-(N-methyl-4-morpholin-4-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[4-(N-methyl-4-morpholin-4-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 429.48 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N-methyl-4-morpholin-4-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137002303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).