1-[4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;1-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

C54H62N12O2 — CID 87390198

About 1-[4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;1-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

1-[4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;1-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 87390198) has the molecular formula C54H62N12O2 and a molecular weight of 911.17 g/mol. Its IUPAC name is 1-[4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;1-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;1-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• PubChem CID: 87390198
• Molecular Formula: C54H62N12O2
• Molecular Weight: 911.17 g/mol
• Exact Mass: 910.51
• IUPAC Name: 1-[4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;1-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)N1CCc2nc(Nc3ccc(-n4ccnc4C)cc3)nc(CCC3CCCCC3)c2C1.CC(=O)N1CCc2nc(Nc3ccc(-n4ccnc4C)cc3)nc(Cc3ccc(C)cc3)c2C1
• InChI: InChI=1S/C27H28N6O.C27H34N6O/c1-18-4-6-21(7-5-18)16-26-24-17-32(20(3)34)14-12-25(24)30-27(31-26)29-22-8-10-23(11-9-22)33-15-13-28-19(33)2;1-19-28-15-17-33(19)23-11-9-22(10-12-23)29-27-30-25(13-8-21-6-4-3-5-7-21)24-18-32(20(2)34)16-14-26(24)31-27/h4-11,13,15H,12,14,16-17H2,1-3H3,(H,29,30,31);9-12,15,17,21H,3-8,13-14,16,18H2,1-2H3,(H,29,30,31)
• InChIKey: XVYCQTPLAHZXID-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 151.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.17
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;1-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;1-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 87390198) is 1-[4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;1-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;1-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;1-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is CC(=O)N1CCc2nc(Nc3ccc(-n4ccnc4C)cc3)nc(CCC3CCCCC3)c2C1.CC(=O)N1CCc2nc(Nc3ccc(-n4ccnc4C)cc3)nc(Cc3ccc(C)cc3)c2C1.

What is the InChIKey of 1-[4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;1-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

The InChIKey is XVYCQTPLAHZXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O.C27H34N6O/c1-18-4-6-21(7-5-18)16-26-24-17-32(20(3)34)14-12-25(24)30-27(31-26)29-22-8-10-23(11-9-22)33-15-13-28-19(33)2;1-19-28-15-17-33(19)23-11-9-22(10-12-23)29-27-30-25(13-8-21-6-4-3-5-7-21)24-18-32(20(2)34)16-14-26(24)31-27/h4-11,13,15H,12,14,16-17H2,1-3H3,(H,29,30,31);9-12,15,17,21H,3-8,13-14,16,18H2,1-2H3,(H,29,30,31).

What are the key properties of 1-[4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;1-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

1-[4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;1-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 911.17 g/mol, XLogP of 9.65, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;1-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 87390198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).