2-tert-butyl-4-hexyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide

C29H49N5O3 — CID 58355353

IUPAC2-tert-butyl-4-hexyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
SMILESCCCCCCc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C29H49N5O3/c1-7-8-9-10-11-25-24(19-31-28(32-25)29(4,5)6)27(36)34(20-21(2)3)23-16-22(17-30-18-23)26(35)33-12-14-37-15-13-33/h19,21-23,30H,7-18,20H2,1-6H3/t22-,23+/m1/s1
InChIKeyMVIGGJLXXAWWJX-PKTZIBPZSA-N
MW515.74 g/mol
LogP3.83
Rot. Bonds10

About 2-tert-butyl-4-hexyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide

2-tert-butyl-4-hexyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 58355353) has the molecular formula C29H49N5O3 and a molecular weight of 515.74 g/mol. Its IUPAC name is 2-tert-butyl-4-hexyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-4-hexyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
PubChem CID58355353
Molecular FormulaC29H49N5O3
Molecular Weight515.74 g/mol
Exact Mass515.38
IUPAC Name2-tert-butyl-4-hexyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
SMILESCCCCCCc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C29H49N5O3/c1-7-8-9-10-11-25-24(19-31-28(32-25)29(4,5)6)27(36)34(20-21(2)3)23-16-22(17-30-18-23)26(35)33-12-14-37-15-13-33/h19,21-23,30H,7-18,20H2,1-6H3/t22-,23+/m1/s1
InChIKeyMVIGGJLXXAWWJX-PKTZIBPZSA-N
XLogP3.83
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.74
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-hexyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-4-hexyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide (CID 58355353) is 2-tert-butyl-4-hexyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-4-hexyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-4-hexyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide is CCCCCCc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.
What is the InChIKey of 2-tert-butyl-4-hexyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide?
The InChIKey is MVIGGJLXXAWWJX-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H49N5O3/c1-7-8-9-10-11-25-24(19-31-28(32-25)29(4,5)6)27(36)34(20-21(2)3)23-16-22(17-30-18-23)26(35)33-12-14-37-15-13-33/h19,21-23,30H,7-18,20H2,1-6H3/t22-,23+/m1/s1.
What are the key properties of 2-tert-butyl-4-hexyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide?
2-tert-butyl-4-hexyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 515.74 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-hexyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 58355353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).