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

C23H22N4O3 — CID 166924385

IUPAC2-[4-(N-methyl-4-propoxyanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCCCOc1ccc(N(C)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C23H22N4O3/c1-3-14-29-18-8-4-16(5-9-18)27(2)17-6-10-19(11-7-17)30-23-25-21-15-24-13-12-20(21)22(28)26-23/h4-13,15H,3,14H2,1-2H3,(H,25,26,28)
InChIKeyZBNNFMOICRFFDX-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.67
Rot. Bonds7

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

2-[4-(N-methyl-4-propoxyanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 166924385) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[4-(N-methyl-4-propoxyanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(N-methyl-4-propoxyanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID166924385
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name2-[4-(N-methyl-4-propoxyanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCCCOc1ccc(N(C)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C23H22N4O3/c1-3-14-29-18-8-4-16(5-9-18)27(2)17-6-10-19(11-7-17)30-23-25-21-15-24-13-12-20(21)22(28)26-23/h4-13,15H,3,14H2,1-2H3,(H,25,26,28)
InChIKeyZBNNFMOICRFFDX-UHFFFAOYSA-N
XLogP4.67
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2-methoxyethyl)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002579
2-[4-[4-ethyl-3-(2-methoxyethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002374
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
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
N-[4-[N-methyl-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]anilino]phenyl]cyclopropanecarboxamide
CID 136953960
2-[4-(4-methoxy-N-methylanilino)-2-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137014294
2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953255
2-[4-(4-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953216

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N-methyl-4-propoxyanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(N-methyl-4-propoxyanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 166924385) is 2-[4-(N-methyl-4-propoxyanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(N-methyl-4-propoxyanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(N-methyl-4-propoxyanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is CCCOc1ccc(N(C)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1.
What is the InChIKey of 2-[4-(N-methyl-4-propoxyanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ZBNNFMOICRFFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-3-14-29-18-8-4-16(5-9-18)27(2)17-6-10-19(11-7-17)30-23-25-21-15-24-13-12-20(21)22(28)26-23/h4-13,15H,3,14H2,1-2H3,(H,25,26,28).
What are the key properties of 2-[4-(N-methyl-4-propoxyanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[4-(N-methyl-4-propoxyanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 402.45 g/mol, XLogP of 4.67, 7 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-propoxyanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166924385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).