2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(2-methylpropanoyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;methane

C27H49N5O3 — CID 161351581

About 2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(2-methylpropanoyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;methane

2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(2-methylpropanoyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;methane (PubChem CID 161351581) has the molecular formula C27H49N5O3 and a molecular weight of 491.72 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(2-methylpropanoyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;methane.

Molecular Properties

• Compound Name: 2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(2-methylpropanoyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;methane
• PubChem CID: 161351581
• Molecular Formula: C27H49N5O3
• Molecular Weight: 491.72 g/mol
• Exact Mass: 491.38
• IUPAC Name: 2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(2-methylpropanoyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;methane
• SMILES: C.COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)C(C)C)C1
• InChI: InChI=1S/C26H45N5O3.CH4/c1-17(2)16-31(20-12-19(13-27-14-20)22(32)18(3)4)24(33)21-15-29-25(26(5,6)7)30-23(21)28-10-9-11-34-8;/h15,17-20,27H,9-14,16H2,1-8H3,(H,28,29,30);1H4/t19-,20+;/m1./s1
• InChIKey: VNZOBBQHHPINFG-FDOHDBATSA-N
• XLogP: 4.16
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.72
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
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 2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(2-methylpropanoyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;methane?

The IUPAC name of 2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(2-methylpropanoyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;methane (CID 161351581) is 2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(2-methylpropanoyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;methane.

What is the SMILES notation for 2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(2-methylpropanoyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;methane?

The canonical SMILES for 2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(2-methylpropanoyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;methane is C.COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)C(C)C)C1.

What is the InChIKey of 2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(2-methylpropanoyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;methane?

The InChIKey is VNZOBBQHHPINFG-FDOHDBATSA-N. The full InChI is InChI=1S/C26H45N5O3.CH4/c1-17(2)16-31(20-12-19(13-27-14-20)22(32)18(3)4)24(33)21-15-29-25(26(5,6)7)30-23(21)28-10-9-11-34-8;/h15,17-20,27H,9-14,16H2,1-8H3,(H,28,29,30);1H4/t19-,20+;/m1./s1.

What are the key properties of 2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(2-methylpropanoyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;methane?

2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(2-methylpropanoyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;methane has a molecular weight of 491.72 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-(3-methoxypropylamino)-N-[(3S,5R)-5-(2-methylpropanoyl)piperidin-3-yl]-N-(2-methylpropyl)pyrimidine-5-carboxamide;methane is sourced from PubChem (CID 161351581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).