6-chloro-7-(2-fluorophenyl)-1-[2-(2-methoxyethoxy)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione

C26H27ClFN5O4 — CID 153292375

About 6-chloro-7-(2-fluorophenyl)-1-[2-(2-methoxyethoxy)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione

6-chloro-7-(2-fluorophenyl)-1-[2-(2-methoxyethoxy)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 153292375) has the molecular formula C26H27ClFN5O4 and a molecular weight of 527.98 g/mol. Its IUPAC name is 6-chloro-7-(2-fluorophenyl)-1-[2-(2-methoxyethoxy)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-chloro-7-(2-fluorophenyl)-1-[2-(2-methoxyethoxy)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 153292375
• Molecular Formula: C26H27ClFN5O4
• Molecular Weight: 527.98 g/mol
• Exact Mass: 527.17
• IUPAC Name: 6-chloro-7-(2-fluorophenyl)-1-[2-(2-methoxyethoxy)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: COCCOc1nc(C(C)C)c(-n2c(=O)[nH]c(=O)c3cc(Cl)c(-c4ccccc4F)nc32)c(C(C)C)n1
• InChI: InChI=1S/C26H27ClFN5O4/c1-13(2)19-22(20(14(3)4)31-25(30-19)37-11-10-36-5)33-23-16(24(34)32-26(33)35)12-17(27)21(29-23)15-8-6-7-9-18(15)28/h6-9,12-14H,10-11H2,1-5H3,(H,32,34,35)
• InChIKey: FTUHYIKUGADPBE-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 111.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.98
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-fluorophenyl)-1-[2-(2-methoxyethoxy)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 6-chloro-7-(2-fluorophenyl)-1-[2-(2-methoxyethoxy)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 153292375) is 6-chloro-7-(2-fluorophenyl)-1-[2-(2-methoxyethoxy)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-chloro-7-(2-fluorophenyl)-1-[2-(2-methoxyethoxy)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-chloro-7-(2-fluorophenyl)-1-[2-(2-methoxyethoxy)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione is COCCOc1nc(C(C)C)c(-n2c(=O)[nH]c(=O)c3cc(Cl)c(-c4ccccc4F)nc32)c(C(C)C)n1.

What is the InChIKey of 6-chloro-7-(2-fluorophenyl)-1-[2-(2-methoxyethoxy)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is FTUHYIKUGADPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O4/c1-13(2)19-22(20(14(3)4)31-25(30-19)37-11-10-36-5)33-23-16(24(34)32-26(33)35)12-17(27)21(29-23)15-8-6-7-9-18(15)28/h6-9,12-14H,10-11H2,1-5H3,(H,32,34,35).

What are the key properties of 6-chloro-7-(2-fluorophenyl)-1-[2-(2-methoxyethoxy)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione?

6-chloro-7-(2-fluorophenyl)-1-[2-(2-methoxyethoxy)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 527.98 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(2-fluorophenyl)-1-[2-(2-methoxyethoxy)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 153292375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).