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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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).