2-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

C25H23N5O3 — CID 136953427

IUPAC2-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C25H23N5O3/c1-29(19-13-23(31)30(16-19)15-17-5-3-2-4-6-17)18-7-9-20(10-8-18)33-25-27-22-14-26-12-11-21(22)24(32)28-25/h2-12,14,19H,13,15-16H2,1H3,(H,27,28,32)
InChIKeyRYMKQEMTUHUSKR-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.35
Rot. Bonds6

About 2-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136953427) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136953427
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name2-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C25H23N5O3/c1-29(19-13-23(31)30(16-19)15-17-5-3-2-4-6-17)18-7-9-20(10-8-18)33-25-27-22-14-26-12-11-21(22)24(32)28-25/h2-12,14,19H,13,15-16H2,1H3,(H,27,28,32)
InChIKeyRYMKQEMTUHUSKR-UHFFFAOYSA-N
XLogP3.35
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953255
2-[4-[4-[(2R)-butan-2-yl]-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002372
2-[4-[(4-fluorophenyl)methyl-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953335
2-[(1-benzyl-2-methyl-3H-indazol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 167068030
2-(1-benzylindazol-6-yl)oxy-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002388
2-[4-(N-methyl-4-propoxyanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 166924385
2-[4-[methyl(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002334
2-[4-[4-(1-methoxyethyl)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002387
2-[4-(1,3-dihydroisoindol-2-yl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953399
2-[4-(N-ethyl-4-propan-2-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002302
2-[4-[N-(2-iodoethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137014293
2-[4-[(3-methoxyphenyl)methyl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 145046641

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136953427) is 2-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is CN(c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1)C1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of 2-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is RYMKQEMTUHUSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-29(19-13-23(31)30(16-19)15-17-5-3-2-4-6-17)18-7-9-20(10-8-18)33-25-27-22-14-26-12-11-21(22)24(32)28-25/h2-12,14,19H,13,15-16H2,1H3,(H,27,28,32).
What are the key properties of 2-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 441.49 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136953427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).