lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[3-(4-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzene-6-id-1-yl]prop-2-enamide

C29H36LiN7O4-2 — CID 171500369

About lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[3-(4-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzene-6-id-1-yl]prop-2-enamide

lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[3-(4-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzene-6-id-1-yl]prop-2-enamide (PubChem CID 171500369) has the molecular formula C29H36LiN7O4-2 and a molecular weight of 553.59 g/mol. Its IUPAC name is lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[3-(4-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzene-6-id-1-yl]prop-2-enamide.

Molecular Properties

• Compound Name: lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[3-(4-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzene-6-id-1-yl]prop-2-enamide
• PubChem CID: 171500369
• Molecular Formula: C29H36LiN7O4-2
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.30
• IUPAC Name: lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[3-(4-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzene-6-id-1-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1[c-]cc(OC)c(Nc2ncc3c(n2)N(C)C(=O)N(c2ccc(OC)cc2)C3)c1.[CH2-]CN(C)C.[CH3-].[Li+]
• InChI: InChI=1S/C24H23N6O4.C4H10N.CH3.Li/c1-5-21(31)26-16-6-11-20(34-4)19(12-16)27-23-25-13-15-14-30(24(32)29(2)22(15)28-23)17-7-9-18(33-3)10-8-17;1-4-5(2)3;;/h5,7-13H,1,14H2,2-4H3,(H,26,31)(H,25,27,28);1,4H2,2-3H3;1H3;/q3*-1;+1
• InChIKey: NUWFUFRHNNAOTA-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[3-(4-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzene-6-id-1-yl]prop-2-enamide?

The IUPAC name of lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[3-(4-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzene-6-id-1-yl]prop-2-enamide (CID 171500369) is lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[3-(4-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzene-6-id-1-yl]prop-2-enamide.

What is the SMILES notation for lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[3-(4-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzene-6-id-1-yl]prop-2-enamide?

The canonical SMILES for lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[3-(4-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzene-6-id-1-yl]prop-2-enamide is C=CC(=O)Nc1[c-]cc(OC)c(Nc2ncc3c(n2)N(C)C(=O)N(c2ccc(OC)cc2)C3)c1.[CH2-]CN(C)C.[CH3-].[Li+].

What is the InChIKey of lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[3-(4-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzene-6-id-1-yl]prop-2-enamide?

The InChIKey is NUWFUFRHNNAOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N6O4.C4H10N.CH3.Li/c1-5-21(31)26-16-6-11-20(34-4)19(12-16)27-23-25-13-15-14-30(24(32)29(2)22(15)28-23)17-7-9-18(33-3)10-8-17;1-4-5(2)3;;/h5,7-13H,1,14H2,2-4H3,(H,26,31)(H,25,27,28);1,4H2,2-3H3;1H3;/q3*-1;+1.

What are the key properties of lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[3-(4-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzene-6-id-1-yl]prop-2-enamide?

lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[3-(4-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzene-6-id-1-yl]prop-2-enamide has a molecular weight of 553.59 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[3-(4-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzene-6-id-1-yl]prop-2-enamide is sourced from PubChem (CID 171500369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).