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

C23H22N4O2 — CID 137002339

IUPAC2-[4-(N-methyl-4-propylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCCCc1ccc(N(C)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C23H22N4O2/c1-3-4-16-5-7-17(8-6-16)27(2)18-9-11-19(12-10-18)29-23-25-21-15-24-14-13-20(21)22(28)26-23/h5-15H,3-4H2,1-2H3,(H,25,26,28)
InChIKeyGGXXSZTWMNHYEJ-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.83
Rot. Bonds6

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

2-[4-(N-methyl-4-propylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137002339) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[4-(N-methyl-4-propylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(N-methyl-4-propylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137002339
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name2-[4-(N-methyl-4-propylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCCCc1ccc(N(C)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C23H22N4O2/c1-3-4-16-5-7-17(8-6-16)27(2)18-9-11-19(12-10-18)29-23-25-21-15-24-14-13-20(21)22(28)26-23/h5-15H,3-4H2,1-2H3,(H,25,26,28)
InChIKeyGGXXSZTWMNHYEJ-UHFFFAOYSA-N
XLogP4.83
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[(2R)-butan-2-yl]-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002372
2-[4-[4-(difluoromethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953214
2-[4-[(4-fluorophenyl)methyl-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953335
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-ethyl-3-(2-methoxyethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002374
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N-methyl-4-propylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(N-methyl-4-propylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137002339) is 2-[4-(N-methyl-4-propylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(N-methyl-4-propylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(N-methyl-4-propylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is CCCc1ccc(N(C)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1.
What is the InChIKey of 2-[4-(N-methyl-4-propylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is GGXXSZTWMNHYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-3-4-16-5-7-17(8-6-16)27(2)18-9-11-19(12-10-18)29-23-25-21-15-24-14-13-20(21)22(28)26-23/h5-15H,3-4H2,1-2H3,(H,25,26,28).
What are the key properties of 2-[4-(N-methyl-4-propylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[4-(N-methyl-4-propylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 386.46 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N-methyl-4-propylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137002339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).