(4-tert-butyl-6-methylpyrimidin-5-yl) 4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate

C29H45N5O3 — CID 155171412

About (4-tert-butyl-6-methylpyrimidin-5-yl) 4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate

(4-tert-butyl-6-methylpyrimidin-5-yl) 4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate (PubChem CID 155171412) has the molecular formula C29H45N5O3 and a molecular weight of 511.71 g/mol. Its IUPAC name is (4-tert-butyl-6-methylpyrimidin-5-yl) 4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate.

Molecular Properties

• Compound Name: (4-tert-butyl-6-methylpyrimidin-5-yl) 4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
• PubChem CID: 155171412
• Molecular Formula: C29H45N5O3
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.35
• IUPAC Name: (4-tert-butyl-6-methylpyrimidin-5-yl) 4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
• SMILES: CO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CCCC(=O)Oc1c(C)ncnc1C(C)(C)C
• InChI: InChI=1S/C29H45N5O3/c1-21(36-6)19-34(17-8-7-12-24-15-14-23-11-9-16-30-28(23)33-24)18-10-13-25(35)37-26-22(2)31-20-32-27(26)29(3,4)5/h14-15,20-21H,7-13,16-19H2,1-6H3,(H,30,33)/t21-/m1/s1
• InChIKey: UEMTVKBGVPMIKS-OAQYLSRUSA-N
• XLogP: 4.88
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	4.88
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 (4-tert-butyl-6-methylpyrimidin-5-yl) 4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?

The IUPAC name of (4-tert-butyl-6-methylpyrimidin-5-yl) 4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate (CID 155171412) is (4-tert-butyl-6-methylpyrimidin-5-yl) 4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate.

What is the SMILES notation for (4-tert-butyl-6-methylpyrimidin-5-yl) 4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?

The canonical SMILES for (4-tert-butyl-6-methylpyrimidin-5-yl) 4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate is CO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CCCC(=O)Oc1c(C)ncnc1C(C)(C)C.

What is the InChIKey of (4-tert-butyl-6-methylpyrimidin-5-yl) 4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?

The InChIKey is UEMTVKBGVPMIKS-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H45N5O3/c1-21(36-6)19-34(17-8-7-12-24-15-14-23-11-9-16-30-28(23)33-24)18-10-13-25(35)37-26-22(2)31-20-32-27(26)29(3,4)5/h14-15,20-21H,7-13,16-19H2,1-6H3,(H,30,33)/t21-/m1/s1.

What are the key properties of (4-tert-butyl-6-methylpyrimidin-5-yl) 4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?

(4-tert-butyl-6-methylpyrimidin-5-yl) 4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate has a molecular weight of 511.71 g/mol, XLogP of 4.88, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butyl-6-methylpyrimidin-5-yl) 4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate is sourced from PubChem (CID 155171412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).