ethyl 4-chloro-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;5-hydroxy-4-(2-phenylethylamino)-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one

C39H34ClN7O8 — CID 157363923

About ethyl 4-chloro-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;5-hydroxy-4-(2-phenylethylamino)-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one

ethyl 4-chloro-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;5-hydroxy-4-(2-phenylethylamino)-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one (PubChem CID 157363923) has the molecular formula C39H34ClN7O8 and a molecular weight of 764.20 g/mol. Its IUPAC name is ethyl 4-chloro-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;5-hydroxy-4-(2-phenylethylamino)-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: ethyl 4-chloro-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;5-hydroxy-4-(2-phenylethylamino)-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157363923
• Molecular Formula: C39H34ClN7O8
• Molecular Weight: 764.20 g/mol
• Exact Mass: 763.22
• IUPAC Name: ethyl 4-chloro-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;5-hydroxy-4-(2-phenylethylamino)-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one
• SMILES: CCOC(=O)c1c(O)c2c(Cl)ncnc2n(OCc2ccccc2)c1=O.O=c1cc(O)c2c(NCCc3ccccc3)ncnc2n1OCc1ccccc1
• InChI: InChI=1S/C22H20N4O3.C17H14ClN3O5/c27-18-13-19(28)26(29-14-17-9-5-2-6-10-17)22-20(18)21(24-15-25-22)23-12-11-16-7-3-1-4-8-16;1-2-25-17(24)12-13(22)11-14(18)19-9-20-15(11)21(16(12)23)26-8-10-6-4-3-5-7-10/h1-10,13,15,27H,11-12,14H2,(H,23,24,25);3-7,9,22H,2,8H2,1H3
• InChIKey: BIYNPQRAGUPPAQ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 192.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.20
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;5-hydroxy-4-(2-phenylethylamino)-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of ethyl 4-chloro-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;5-hydroxy-4-(2-phenylethylamino)-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one (CID 157363923) is ethyl 4-chloro-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;5-hydroxy-4-(2-phenylethylamino)-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for ethyl 4-chloro-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;5-hydroxy-4-(2-phenylethylamino)-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for ethyl 4-chloro-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;5-hydroxy-4-(2-phenylethylamino)-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one is CCOC(=O)c1c(O)c2c(Cl)ncnc2n(OCc2ccccc2)c1=O.O=c1cc(O)c2c(NCCc3ccccc3)ncnc2n1OCc1ccccc1.

What is the InChIKey of ethyl 4-chloro-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;5-hydroxy-4-(2-phenylethylamino)-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one?

The InChIKey is BIYNPQRAGUPPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3.C17H14ClN3O5/c27-18-13-19(28)26(29-14-17-9-5-2-6-10-17)22-20(18)21(24-15-25-22)23-12-11-16-7-3-1-4-8-16;1-2-25-17(24)12-13(22)11-14(18)19-9-20-15(11)21(16(12)23)26-8-10-6-4-3-5-7-10/h1-10,13,15,27H,11-12,14H2,(H,23,24,25);3-7,9,22H,2,8H2,1H3.

What are the key properties of ethyl 4-chloro-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;5-hydroxy-4-(2-phenylethylamino)-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one?

ethyl 4-chloro-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;5-hydroxy-4-(2-phenylethylamino)-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one has a molecular weight of 764.20 g/mol, XLogP of 4.74, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-chloro-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;5-hydroxy-4-(2-phenylethylamino)-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157363923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).