2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylic acid;1-ethyl-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

C46H59F3N12O6 — CID 87496733

About 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylic acid;1-ethyl-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylic acid;1-ethyl-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 87496733) has the molecular formula C46H59F3N12O6 and a molecular weight of 933.05 g/mol. Its IUPAC name is 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylic acid;1-ethyl-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylic acid;1-ethyl-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 87496733
• Molecular Formula: C46H59F3N12O6
• Molecular Weight: 933.05 g/mol
• Exact Mass: 932.46
• IUPAC Name: 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylic acid;1-ethyl-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)c3c(n2)C(C)(C)N(C(=O)O)CC3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(CC(F)(F)F)C3)cc1
• InChI: InChI=1S/C24H32N6O4.C22H27F3N6O2/c1-5-25-22(31)26-17-8-6-16(7-9-17)20-27-19-18(10-11-30(23(32)33)24(19,3)4)21(28-20)29-12-13-34-14-15(29)2;1-2-26-21(32)27-16-5-3-15(4-6-16)19-28-18-13-30(14-22(23,24)25)8-7-17(18)20(29-19)31-9-11-33-12-10-31/h6-9,15H,5,10-14H2,1-4H3,(H,32,33)(H2,25,26,31);3-6H,2,7-14H2,1H3,(H2,26,27,32)
• InChIKey: FDPDRINMVYZGPG-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 202.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.05
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylic acid;1-ethyl-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylic acid;1-ethyl-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 87496733) is 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylic acid;1-ethyl-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylic acid;1-ethyl-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylic acid;1-ethyl-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)c3c(n2)C(C)(C)N(C(=O)O)CC3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(CC(F)(F)F)C3)cc1.

What is the InChIKey of 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylic acid;1-ethyl-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The InChIKey is FDPDRINMVYZGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4.C22H27F3N6O2/c1-5-25-22(31)26-17-8-6-16(7-9-17)20-27-19-18(10-11-30(23(32)33)24(19,3)4)21(28-20)29-12-13-34-14-15(29)2;1-2-26-21(32)27-16-5-3-15(4-6-16)19-28-18-13-30(14-22(23,24)25)8-7-17(18)20(29-19)31-9-11-33-12-10-31/h6-9,15H,5,10-14H2,1-4H3,(H,32,33)(H2,25,26,31);3-6H,2,7-14H2,1H3,(H2,26,27,32).

What are the key properties of 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylic acid;1-ethyl-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylic acid;1-ethyl-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 933.05 g/mol, XLogP of 6.32, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylic acid;1-ethyl-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 87496733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).