3-(2-chlorophenyl)-1-methyl-7-[(4-oxocyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;8-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione

C40H42Cl2N12O5 — CID 160555110

About 3-(2-chlorophenyl)-1-methyl-7-[(4-oxocyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;8-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione

3-(2-chlorophenyl)-1-methyl-7-[(4-oxocyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;8-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 160555110) has the molecular formula C40H42Cl2N12O5 and a molecular weight of 841.76 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-methyl-7-[(4-oxocyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;8-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-1-methyl-7-[(4-oxocyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;8-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione
• PubChem CID: 160555110
• Molecular Formula: C40H42Cl2N12O5
• Molecular Weight: 841.76 g/mol
• Exact Mass: 840.28
• IUPAC Name: 3-(2-chlorophenyl)-1-methyl-7-[(4-oxocyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;8-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione
• SMILES: CN1C(=O)N(c2ccccc2Cl)Cc2cnc(NC3CCC(=O)CC3)nc21.CN1C(=O)N(c2ccccc2Cl)Cc2cnc(NC3CCC4(CC3)NC(=O)NC4=O)nc21
• InChI: InChI=1S/C21H22ClN7O3.C19H20ClN5O2/c1-28-16-12(11-29(20(28)32)15-5-3-2-4-14(15)22)10-23-18(25-16)24-13-6-8-21(9-7-13)17(30)26-19(31)27-21;1-24-17-12(11-25(19(24)27)16-5-3-2-4-15(16)20)10-21-18(23-17)22-13-6-8-14(26)9-7-13/h2-5,10,13H,6-9,11H2,1H3,(H,23,24,25)(H2,26,27,30,31);2-5,10,13H,6-9,11H2,1H3,(H,21,22,23)
• InChIKey: QYORNEGWDHRHNL-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 197.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.76
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-methyl-7-[(4-oxocyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;8-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 3-(2-chlorophenyl)-1-methyl-7-[(4-oxocyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;8-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 160555110) is 3-(2-chlorophenyl)-1-methyl-7-[(4-oxocyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;8-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 3-(2-chlorophenyl)-1-methyl-7-[(4-oxocyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;8-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 3-(2-chlorophenyl)-1-methyl-7-[(4-oxocyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;8-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione is CN1C(=O)N(c2ccccc2Cl)Cc2cnc(NC3CCC(=O)CC3)nc21.CN1C(=O)N(c2ccccc2Cl)Cc2cnc(NC3CCC4(CC3)NC(=O)NC4=O)nc21.

What is the InChIKey of 3-(2-chlorophenyl)-1-methyl-7-[(4-oxocyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;8-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione?

The InChIKey is QYORNEGWDHRHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O3.C19H20ClN5O2/c1-28-16-12(11-29(20(28)32)15-5-3-2-4-14(15)22)10-23-18(25-16)24-13-6-8-21(9-7-13)17(30)26-19(31)27-21;1-24-17-12(11-25(19(24)27)16-5-3-2-4-15(16)20)10-21-18(23-17)22-13-6-8-14(26)9-7-13/h2-5,10,13H,6-9,11H2,1H3,(H,23,24,25)(H2,26,27,30,31);2-5,10,13H,6-9,11H2,1H3,(H,21,22,23).

What are the key properties of 3-(2-chlorophenyl)-1-methyl-7-[(4-oxocyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;8-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione?

3-(2-chlorophenyl)-1-methyl-7-[(4-oxocyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;8-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 841.76 g/mol, XLogP of 6.27, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-1-methyl-7-[(4-oxocyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;8-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 160555110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).