tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methoxyphenyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C25H29Cl2N5O4 — CID 146254508

About tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methoxyphenyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methoxyphenyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 146254508) has the molecular formula C25H29Cl2N5O4 and a molecular weight of 534.44 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methoxyphenyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methoxyphenyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 146254508
• Molecular Formula: C25H29Cl2N5O4
• Molecular Weight: 534.44 g/mol
• Exact Mass: 533.16
• IUPAC Name: tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methoxyphenyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: COc1ccc(Cn2c(=O)nc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(Cl)c(Cl)nc32)cc1
• InChI: InChI=1S/C25H29Cl2N5O4/c1-15-13-30(24(34)36-25(2,3)4)10-11-31(15)22-18-12-19(26)20(27)28-21(18)32(23(33)29-22)14-16-6-8-17(35-5)9-7-16/h6-9,12,15H,10-11,13-14H2,1-5H3/t15-/m0/s1
• InChIKey: YVBYHUATXXEEBI-HNNXBMFYSA-N
• XLogP: 4.60
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.44
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methoxyphenyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methoxyphenyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 146254508) is tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methoxyphenyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methoxyphenyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methoxyphenyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is COc1ccc(Cn2c(=O)nc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(Cl)c(Cl)nc32)cc1.

What is the InChIKey of tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methoxyphenyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is YVBYHUATXXEEBI-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H29Cl2N5O4/c1-15-13-30(24(34)36-25(2,3)4)10-11-31(15)22-18-12-19(26)20(27)28-21(18)32(23(33)29-22)14-16-6-8-17(35-5)9-7-16/h6-9,12,15H,10-11,13-14H2,1-5H3/t15-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methoxyphenyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methoxyphenyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 534.44 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methoxyphenyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146254508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).