2-[4-(N-methyl-4-pyrrolidin-1-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

C24H23N5O2 — CID 137002360

IUPAC2-[4-(N-methyl-4-pyrrolidin-1-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C24H23N5O2/c1-28(17-4-6-19(7-5-17)29-14-2-3-15-29)18-8-10-20(11-9-18)31-24-26-22-16-25-13-12-21(22)23(30)27-24/h4-13,16H,2-3,14-15H2,1H3,(H,26,27,30)
InChIKeyKPGKMXVEAKUCQD-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.48
Rot. Bonds5

About 2-[4-(N-methyl-4-pyrrolidin-1-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[4-(N-methyl-4-pyrrolidin-1-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137002360) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[4-(N-methyl-4-pyrrolidin-1-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(N-methyl-4-pyrrolidin-1-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137002360
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name2-[4-(N-methyl-4-pyrrolidin-1-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C24H23N5O2/c1-28(17-4-6-19(7-5-17)29-14-2-3-15-29)18-8-10-20(11-9-18)31-24-26-22-16-25-13-12-21(22)23(30)27-24/h4-13,16H,2-3,14-15H2,1H3,(H,26,27,30)
InChIKeyKPGKMXVEAKUCQD-UHFFFAOYSA-N
XLogP4.48
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-pyrrolidin-1-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(N-methyl-4-pyrrolidin-1-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137002360) is 2-[4-(N-methyl-4-pyrrolidin-1-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(N-methyl-4-pyrrolidin-1-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(N-methyl-4-pyrrolidin-1-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is CN(c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 2-[4-(N-methyl-4-pyrrolidin-1-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is KPGKMXVEAKUCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-28(17-4-6-19(7-5-17)29-14-2-3-15-29)18-8-10-20(11-9-18)31-24-26-22-16-25-13-12-21(22)23(30)27-24/h4-13,16H,2-3,14-15H2,1H3,(H,26,27,30).
What are the key properties of 2-[4-(N-methyl-4-pyrrolidin-1-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[4-(N-methyl-4-pyrrolidin-1-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 413.48 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N-methyl-4-pyrrolidin-1-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137002360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).