6-[4-[7-benzyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]-3-methyl-1H-pyrimidine-2,4-dione

C30H33N7O3 — CID 67179166

About 6-[4-[7-benzyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]-3-methyl-1H-pyrimidine-2,4-dione

6-[4-[7-benzyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 67179166) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is 6-[4-[7-benzyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[4-[7-benzyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]-3-methyl-1H-pyrimidine-2,4-dione
• PubChem CID: 67179166
• Molecular Formula: C30H33N7O3
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.26
• IUPAC Name: 6-[4-[7-benzyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]-3-methyl-1H-pyrimidine-2,4-dione
• SMILES: CC1COCCN1c1nc(-c2ccc(Nc3cc(=O)n(C)c(=O)[nH]3)cc2)nc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C30H33N7O3/c1-20-19-40-15-14-37(20)29-24-12-13-36(17-21-6-4-3-5-7-21)18-25(24)32-28(34-29)22-8-10-23(11-9-22)31-26-16-27(38)35(2)30(39)33-26/h3-11,16,20,31H,12-15,17-19H2,1-2H3,(H,33,39)
• InChIKey: BCRWUCQNSJJYFG-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 108.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-benzyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]-3-methyl-1H-pyrimidine-2,4-dione?

The IUPAC name of 6-[4-[7-benzyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]-3-methyl-1H-pyrimidine-2,4-dione (CID 67179166) is 6-[4-[7-benzyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]-3-methyl-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 6-[4-[7-benzyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]-3-methyl-1H-pyrimidine-2,4-dione?

The canonical SMILES for 6-[4-[7-benzyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]-3-methyl-1H-pyrimidine-2,4-dione is CC1COCCN1c1nc(-c2ccc(Nc3cc(=O)n(C)c(=O)[nH]3)cc2)nc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of 6-[4-[7-benzyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]-3-methyl-1H-pyrimidine-2,4-dione?

The InChIKey is BCRWUCQNSJJYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3/c1-20-19-40-15-14-37(20)29-24-12-13-36(17-21-6-4-3-5-7-21)18-25(24)32-28(34-29)22-8-10-23(11-9-22)31-26-16-27(38)35(2)30(39)33-26/h3-11,16,20,31H,12-15,17-19H2,1-2H3,(H,33,39).

What are the key properties of 6-[4-[7-benzyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]-3-methyl-1H-pyrimidine-2,4-dione?

6-[4-[7-benzyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 539.64 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[7-benzyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]anilino]-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 67179166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).