1-(3-chlorophenyl)-6-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

C20H20ClN4O2+ — CID 7646798

About 1-(3-chlorophenyl)-6-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

1-(3-chlorophenyl)-6-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (PubChem CID 7646798) has the molecular formula C20H20ClN4O2+ and a molecular weight of 383.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-6-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
• PubChem CID: 7646798
• Molecular Formula: C20H20ClN4O2+
• Molecular Weight: 383.86 g/mol
• Exact Mass: 383.13
• IUPAC Name: 1-(3-chlorophenyl)-6-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
• SMILES: C[C@H](c1ccccc1)[NH+]1CNc2c(c(=O)[nH]c(=O)n2-c2cccc(Cl)c2)C1
• InChI: InChI=1S/C20H19ClN4O2/c1-13(14-6-3-2-4-7-14)24-11-17-18(22-12-24)25(20(27)23-19(17)26)16-9-5-8-15(21)10-16/h2-10,13,22H,11-12H2,1H3,(H,23,26,27)/p+1/t13-/m1/s1
• InChIKey: KWHFVMVHFNRZCM-CYBMUJFWSA-O
• XLogP: 1.71
• TPSA: 71.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.86
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?

The IUPAC name of 1-(3-chlorophenyl)-6-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (CID 7646798) is 1-(3-chlorophenyl)-6-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.

What is the SMILES notation for 1-(3-chlorophenyl)-6-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?

The canonical SMILES for 1-(3-chlorophenyl)-6-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is C[C@H](c1ccccc1)[NH+]1CNc2c(c(=O)[nH]c(=O)n2-c2cccc(Cl)c2)C1.

What is the InChIKey of 1-(3-chlorophenyl)-6-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?

The InChIKey is KWHFVMVHFNRZCM-CYBMUJFWSA-O. The full InChI is InChI=1S/C20H19ClN4O2/c1-13(14-6-3-2-4-7-14)24-11-17-18(22-12-24)25(20(27)23-19(17)26)16-9-5-8-15(21)10-16/h2-10,13,22H,11-12H2,1H3,(H,23,26,27)/p+1/t13-/m1/s1.

What are the key properties of 1-(3-chlorophenyl)-6-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?

1-(3-chlorophenyl)-6-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione has a molecular weight of 383.86 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-6-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is sourced from PubChem (CID 7646798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).