tert-butyl-[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl]carbamic acid

C29H36F2N6O3 — CID 138683279

About tert-butyl-[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl]carbamic acid

tert-butyl-[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl]carbamic acid (PubChem CID 138683279) has the molecular formula C29H36F2N6O3 and a molecular weight of 554.64 g/mol. Its IUPAC name is tert-butyl-[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl]carbamic acid
• PubChem CID: 138683279
• Molecular Formula: C29H36F2N6O3
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.28
• IUPAC Name: tert-butyl-[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl]carbamic acid
• SMILES: CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)c(F)c(OCCCCCCN(C(=O)O)C(C)(C)C)c1
• InChI: InChI=1S/C29H36F2N6O3/c1-19-21-18-34-27(26-32-11-9-12-33-26)35-23(21)10-14-36(19)20-16-22(30)25(31)24(17-20)40-15-8-6-5-7-13-37(28(38)39)29(2,3)4/h9,11-12,16-19H,5-8,10,13-15H2,1-4H3,(H,38,39)
• InChIKey: VNCPDJVFRMPVDY-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 104.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl]carbamic acid?

The IUPAC name of tert-butyl-[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl]carbamic acid (CID 138683279) is tert-butyl-[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl]carbamic acid.

What is the SMILES notation for tert-butyl-[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl]carbamic acid?

The canonical SMILES for tert-butyl-[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl]carbamic acid is CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)c(F)c(OCCCCCCN(C(=O)O)C(C)(C)C)c1.

What is the InChIKey of tert-butyl-[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl]carbamic acid?

The InChIKey is VNCPDJVFRMPVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O3/c1-19-21-18-34-27(26-32-11-9-12-33-26)35-23(21)10-14-36(19)20-16-22(30)25(31)24(17-20)40-15-8-6-5-7-13-37(28(38)39)29(2,3)4/h9,11-12,16-19H,5-8,10,13-15H2,1-4H3,(H,38,39).

What are the key properties of tert-butyl-[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl]carbamic acid?

tert-butyl-[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl]carbamic acid has a molecular weight of 554.64 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl]carbamic acid is sourced from PubChem (CID 138683279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).