2-[4-[4-ethyl-3-(2-methoxyethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

C25H26N4O4 — CID 137002374

IUPAC2-[4-[4-ethyl-3-(2-methoxyethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCCc1ccc(N(C)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1OCCOC
InChIInChI=1S/C25H26N4O4/c1-4-17-5-6-19(15-23(17)32-14-13-31-3)29(2)18-7-9-20(10-8-18)33-25-27-22-16-26-12-11-21(22)24(30)28-25/h5-12,15-16H,4,13-14H2,1-3H3,(H,27,28,30)
InChIKeyCNBPHWUAZQNWQK-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.47
Rot. Bonds9

About 2-[4-[4-ethyl-3-(2-methoxyethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[4-[4-ethyl-3-(2-methoxyethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137002374) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[4-[4-ethyl-3-(2-methoxyethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[4-ethyl-3-(2-methoxyethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137002374
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name2-[4-[4-ethyl-3-(2-methoxyethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCCc1ccc(N(C)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1OCCOC
InChIInChI=1S/C25H26N4O4/c1-4-17-5-6-19(15-23(17)32-14-13-31-3)29(2)18-7-9-20(10-8-18)33-25-27-22-16-26-12-11-21(22)24(30)28-25/h5-12,15-16H,4,13-14H2,1-3H3,(H,27,28,30)
InChIKeyCNBPHWUAZQNWQK-UHFFFAOYSA-N
XLogP4.47
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2-methoxyethyl)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002579
2-[4-(N-methyl-4-propoxyanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 166924385
2-[4-(4-methoxy-N-methylanilino)-2-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137014294
2-[4-(N-methyl-4-propylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002339
2-[4-[4-[(2R)-butan-2-yl]-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002372
2-[4-[4-(1-methoxyethyl)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002387
2-[4-(N-ethyl-4-propan-2-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002302
N-[4-[N-methyl-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]anilino]phenyl]cyclopropanecarboxamide
CID 136953960
2-[4-[(4-fluorophenyl)methyl-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953335
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
2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953255

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-ethyl-3-(2-methoxyethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[4-ethyl-3-(2-methoxyethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137002374) is 2-[4-[4-ethyl-3-(2-methoxyethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[4-ethyl-3-(2-methoxyethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[4-ethyl-3-(2-methoxyethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is CCc1ccc(N(C)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1OCCOC.
What is the InChIKey of 2-[4-[4-ethyl-3-(2-methoxyethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CNBPHWUAZQNWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-4-17-5-6-19(15-23(17)32-14-13-31-3)29(2)18-7-9-20(10-8-18)33-25-27-22-16-26-12-11-21(22)24(30)28-25/h5-12,15-16H,4,13-14H2,1-3H3,(H,27,28,30).
What are the key properties of 2-[4-[4-ethyl-3-(2-methoxyethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[4-[4-ethyl-3-(2-methoxyethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 446.51 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-ethyl-3-(2-methoxyethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137002374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).