(7R)-2-chloro-7-ethyl-8-propan-2-yl-5,7-dihydropteridin-6-one;ethyl (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]butanoate

C24H34Cl2N8O5 — CID 158495167

About (7R)-2-chloro-7-ethyl-8-propan-2-yl-5,7-dihydropteridin-6-one;ethyl (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]butanoate

(7R)-2-chloro-7-ethyl-8-propan-2-yl-5,7-dihydropteridin-6-one;ethyl (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]butanoate (PubChem CID 158495167) has the molecular formula C24H34Cl2N8O5 and a molecular weight of 585.49 g/mol. Its IUPAC name is (7R)-2-chloro-7-ethyl-8-propan-2-yl-5,7-dihydropteridin-6-one;ethyl (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]butanoate.

Molecular Properties

• Compound Name: (7R)-2-chloro-7-ethyl-8-propan-2-yl-5,7-dihydropteridin-6-one;ethyl (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]butanoate
• PubChem CID: 158495167
• Molecular Formula: C24H34Cl2N8O5
• Molecular Weight: 585.49 g/mol
• Exact Mass: 584.20
• IUPAC Name: (7R)-2-chloro-7-ethyl-8-propan-2-yl-5,7-dihydropteridin-6-one;ethyl (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]butanoate
• SMILES: CCOC(=O)[C@@H](CC)N(c1nc(Cl)ncc1[N+](=O)[O-])C(C)C.CC[C@@H]1C(=O)Nc2cnc(Cl)nc2N1C(C)C
• InChI: InChI=1S/C13H19ClN4O4.C11H15ClN4O/c1-5-9(12(19)22-6-2)17(8(3)4)11-10(18(20)21)7-15-13(14)16-11;1-4-8-10(17)14-7-5-13-11(12)15-9(7)16(8)6(2)3/h7-9H,5-6H2,1-4H3;5-6,8H,4H2,1-3H3,(H,14,17)/t9-;8-/m11/s1
• InChIKey: HJEPWFZCUVYGBA-PNESFZTOSA-N
• XLogP: 4.67
• TPSA: 156.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.49
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-2-chloro-7-ethyl-8-propan-2-yl-5,7-dihydropteridin-6-one;ethyl (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]butanoate?

The IUPAC name of (7R)-2-chloro-7-ethyl-8-propan-2-yl-5,7-dihydropteridin-6-one;ethyl (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]butanoate (CID 158495167) is (7R)-2-chloro-7-ethyl-8-propan-2-yl-5,7-dihydropteridin-6-one;ethyl (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]butanoate.

What is the SMILES notation for (7R)-2-chloro-7-ethyl-8-propan-2-yl-5,7-dihydropteridin-6-one;ethyl (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]butanoate?

The canonical SMILES for (7R)-2-chloro-7-ethyl-8-propan-2-yl-5,7-dihydropteridin-6-one;ethyl (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]butanoate is CCOC(=O)[C@@H](CC)N(c1nc(Cl)ncc1[N+](=O)[O-])C(C)C.CC[C@@H]1C(=O)Nc2cnc(Cl)nc2N1C(C)C.

What is the InChIKey of (7R)-2-chloro-7-ethyl-8-propan-2-yl-5,7-dihydropteridin-6-one;ethyl (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]butanoate?

The InChIKey is HJEPWFZCUVYGBA-PNESFZTOSA-N. The full InChI is InChI=1S/C13H19ClN4O4.C11H15ClN4O/c1-5-9(12(19)22-6-2)17(8(3)4)11-10(18(20)21)7-15-13(14)16-11;1-4-8-10(17)14-7-5-13-11(12)15-9(7)16(8)6(2)3/h7-9H,5-6H2,1-4H3;5-6,8H,4H2,1-3H3,(H,14,17)/t9-;8-/m11/s1.

What are the key properties of (7R)-2-chloro-7-ethyl-8-propan-2-yl-5,7-dihydropteridin-6-one;ethyl (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]butanoate?

(7R)-2-chloro-7-ethyl-8-propan-2-yl-5,7-dihydropteridin-6-one;ethyl (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]butanoate has a molecular weight of 585.49 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-chloro-7-ethyl-8-propan-2-yl-5,7-dihydropteridin-6-one;ethyl (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]butanoate is sourced from PubChem (CID 158495167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).