2-[4-(4-methoxy-N-methylanilino)-2-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

C22H20N4O3 — CID 137014294

IUPAC2-[4-(4-methoxy-N-methylanilino)-2-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(N(C)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)c(C)c2)cc1
InChIInChI=1S/C22H20N4O3/c1-14-12-16(26(2)15-4-7-17(28-3)8-5-15)6-9-20(14)29-22-24-19-13-23-11-10-18(19)21(27)25-22/h4-13H,1-3H3,(H,24,25,27)
InChIKeyVNTWBUSJUIHRAP-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.20
Rot. Bonds5

About 2-[4-(4-methoxy-N-methylanilino)-2-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[4-(4-methoxy-N-methylanilino)-2-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137014294) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[4-(4-methoxy-N-methylanilino)-2-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(4-methoxy-N-methylanilino)-2-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137014294
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name2-[4-(4-methoxy-N-methylanilino)-2-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(N(C)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)c(C)c2)cc1
InChIInChI=1S/C22H20N4O3/c1-14-12-16(26(2)15-4-7-17(28-3)8-5-15)6-9-20(14)29-22-24-19-13-23-11-10-18(19)21(27)25-22/h4-13H,1-3H3,(H,24,25,27)
InChIKeyVNTWBUSJUIHRAP-UHFFFAOYSA-N
XLogP4.20
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[4-(difluoromethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953214
2-[4-[4-(2-methoxyethyl)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002579
2-[4-(N-methyl-4-propylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002339
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-[cyclopentyl(methyl)amino]-3-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137072362
2-[4-[(3-methoxyphenyl)methyl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 145046641
2-[4-[N-(2-iodoethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137014293
2-[4-[(4-fluorophenyl)methyl-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953335
2-(2-amino-4-methyl-3-phenylphenoxy)-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137286843

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxy-N-methylanilino)-2-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(4-methoxy-N-methylanilino)-2-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137014294) is 2-[4-(4-methoxy-N-methylanilino)-2-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(4-methoxy-N-methylanilino)-2-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(4-methoxy-N-methylanilino)-2-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is COc1ccc(N(C)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)c(C)c2)cc1.
What is the InChIKey of 2-[4-(4-methoxy-N-methylanilino)-2-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is VNTWBUSJUIHRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-14-12-16(26(2)15-4-7-17(28-3)8-5-15)6-9-20(14)29-22-24-19-13-23-11-10-18(19)21(27)25-22/h4-13H,1-3H3,(H,24,25,27).
What are the key properties of 2-[4-(4-methoxy-N-methylanilino)-2-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[4-(4-methoxy-N-methylanilino)-2-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 388.43 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxy-N-methylanilino)-2-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137014294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).