2-[4-[4-[(2R)-butan-2-yl]-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

C24H24N4O2 — CID 137002372

About 2-[4-[4-[(2R)-butan-2-yl]-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[4-[4-[(2R)-butan-2-yl]-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137002372) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[4-[4-[(2R)-butan-2-yl]-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[4-[4-[(2R)-butan-2-yl]-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 137002372
• Molecular Formula: C24H24N4O2
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.19
• IUPAC Name: 2-[4-[4-[(2R)-butan-2-yl]-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: CC[C@@H](C)c1ccc(N(C)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1
• InChI: InChI=1S/C24H24N4O2/c1-4-16(2)17-5-7-18(8-6-17)28(3)19-9-11-20(12-10-19)30-24-26-22-15-25-14-13-21(22)23(29)27-24/h5-16H,4H2,1-3H3,(H,26,27,29)/t16-/m1/s1
• InChIKey: KEHMGHAAOPORBT-MRXNPFEDSA-N
• XLogP: 5.39
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2R)-butan-2-yl]-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 2-[4-[4-[(2R)-butan-2-yl]-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137002372) is 2-[4-[4-[(2R)-butan-2-yl]-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 2-[4-[4-[(2R)-butan-2-yl]-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 2-[4-[4-[(2R)-butan-2-yl]-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is CC[C@@H](C)c1ccc(N(C)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1.

What is the InChIKey of 2-[4-[4-[(2R)-butan-2-yl]-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is KEHMGHAAOPORBT-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-4-16(2)17-5-7-18(8-6-17)28(3)19-9-11-20(12-10-19)30-24-26-22-15-25-14-13-21(22)23(29)27-24/h5-16H,4H2,1-3H3,(H,26,27,29)/t16-/m1/s1.

What are the key properties of 2-[4-[4-[(2R)-butan-2-yl]-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?

2-[4-[4-[(2R)-butan-2-yl]-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 400.48 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(2R)-butan-2-yl]-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137002372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).