methyl 2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;propane

C28H27Cl2N3O3 — CID 142959777

About methyl 2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;propane

methyl 2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;propane (PubChem CID 142959777) has the molecular formula C28H27Cl2N3O3 and a molecular weight of 524.45 g/mol. Its IUPAC name is methyl 2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;propane.

Molecular Properties

• Compound Name: methyl 2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;propane
• PubChem CID: 142959777
• Molecular Formula: C28H27Cl2N3O3
• Molecular Weight: 524.45 g/mol
• Exact Mass: 523.14
• IUPAC Name: methyl 2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;propane
• SMILES: CCC.COC(=O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1Cl
• InChI: InChI=1S/C25H19Cl2N3O3.C3H8/c1-33-22(31)14-20-23(26)29-21(30-24(20)27)12-15-6-10-19(11-7-15)28-25(32)18-9-8-16-4-2-3-5-17(16)13-18;1-3-2/h2-11,13H,12,14H2,1H3,(H,28,32);3H2,1-2H3
• InChIKey: VSKCZVQFPUENOM-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.45
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;propane?

The IUPAC name of methyl 2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;propane (CID 142959777) is methyl 2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;propane.

What is the SMILES notation for methyl 2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;propane?

The canonical SMILES for methyl 2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;propane is CCC.COC(=O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1Cl.

What is the InChIKey of methyl 2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;propane?

The InChIKey is VSKCZVQFPUENOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O3.C3H8/c1-33-22(31)14-20-23(26)29-21(30-24(20)27)12-15-6-10-19(11-7-15)28-25(32)18-9-8-16-4-2-3-5-17(16)13-18;1-3-2/h2-11,13H,12,14H2,1H3,(H,28,32);3H2,1-2H3.

What are the key properties of methyl 2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;propane?

methyl 2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;propane has a molecular weight of 524.45 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;propane is sourced from PubChem (CID 142959777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).