N-butyl-1-[6-[4-(butylamino)-2,2,6,6-tetramethylpiperidin-1-yl]-2-chloropyrimidin-4-yl]-2,2,6,6-tetramethylpiperidin-4-amine

C30H55ClN6 — CID 87932442

IUPACN-butyl-1-[6-[4-(butylamino)-2,2,6,6-tetramethylpiperidin-1-yl]-2-chloropyrimidin-4-yl]-2,2,6,6-tetramethylpiperidin-4-amine
SMILESCCCCNC1CC(C)(C)N(c2cc(N3C(C)(C)CC(NCCCC)CC3(C)C)nc(Cl)n2)C(C)(C)C1
InChIInChI=1S/C30H55ClN6/c1-11-13-15-32-22-18-27(3,4)36(28(5,6)19-22)24-17-25(35-26(31)34-24)37-29(7,8)20-23(21-30(37,9)10)33-16-14-12-2/h17,22-23,32-33H,11-16,18-21H2,1-10H3
InChIKeyWLJKKNCJQPWNTM-UHFFFAOYSA-N
MW535.27 g/mol
LogP6.96
Rot. Bonds10

About N-butyl-1-[6-[4-(butylamino)-2,2,6,6-tetramethylpiperidin-1-yl]-2-chloropyrimidin-4-yl]-2,2,6,6-tetramethylpiperidin-4-amine

N-butyl-1-[6-[4-(butylamino)-2,2,6,6-tetramethylpiperidin-1-yl]-2-chloropyrimidin-4-yl]-2,2,6,6-tetramethylpiperidin-4-amine (PubChem CID 87932442) has the molecular formula C30H55ClN6 and a molecular weight of 535.27 g/mol. Its IUPAC name is N-butyl-1-[6-[4-(butylamino)-2,2,6,6-tetramethylpiperidin-1-yl]-2-chloropyrimidin-4-yl]-2,2,6,6-tetramethylpiperidin-4-amine.

Molecular Properties

Compound NameN-butyl-1-[6-[4-(butylamino)-2,2,6,6-tetramethylpiperidin-1-yl]-2-chloropyrimidin-4-yl]-2,2,6,6-tetramethylpiperidin-4-amine
PubChem CID87932442
Molecular FormulaC30H55ClN6
Molecular Weight535.27 g/mol
Exact Mass534.42
IUPAC NameN-butyl-1-[6-[4-(butylamino)-2,2,6,6-tetramethylpiperidin-1-yl]-2-chloropyrimidin-4-yl]-2,2,6,6-tetramethylpiperidin-4-amine
SMILESCCCCNC1CC(C)(C)N(c2cc(N3C(C)(C)CC(NCCCC)CC3(C)C)nc(Cl)n2)C(C)(C)C1
InChIInChI=1S/C30H55ClN6/c1-11-13-15-32-22-18-27(3,4)36(28(5,6)19-22)24-17-25(35-26(31)34-24)37-29(7,8)20-23(21-30(37,9)10)33-16-14-12-2/h17,22-23,32-33H,11-16,18-21H2,1-10H3
InChIKeyWLJKKNCJQPWNTM-UHFFFAOYSA-N
XLogP6.96
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.27
LogP ≤ 56.96
H-Bond Donors ≤ 52
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 N-butyl-1-[6-[4-(butylamino)-2,2,6,6-tetramethylpiperidin-1-yl]-2-chloropyrimidin-4-yl]-2,2,6,6-tetramethylpiperidin-4-amine?
The IUPAC name of N-butyl-1-[6-[4-(butylamino)-2,2,6,6-tetramethylpiperidin-1-yl]-2-chloropyrimidin-4-yl]-2,2,6,6-tetramethylpiperidin-4-amine (CID 87932442) is N-butyl-1-[6-[4-(butylamino)-2,2,6,6-tetramethylpiperidin-1-yl]-2-chloropyrimidin-4-yl]-2,2,6,6-tetramethylpiperidin-4-amine.
What is the SMILES notation for N-butyl-1-[6-[4-(butylamino)-2,2,6,6-tetramethylpiperidin-1-yl]-2-chloropyrimidin-4-yl]-2,2,6,6-tetramethylpiperidin-4-amine?
The canonical SMILES for N-butyl-1-[6-[4-(butylamino)-2,2,6,6-tetramethylpiperidin-1-yl]-2-chloropyrimidin-4-yl]-2,2,6,6-tetramethylpiperidin-4-amine is CCCCNC1CC(C)(C)N(c2cc(N3C(C)(C)CC(NCCCC)CC3(C)C)nc(Cl)n2)C(C)(C)C1.
What is the InChIKey of N-butyl-1-[6-[4-(butylamino)-2,2,6,6-tetramethylpiperidin-1-yl]-2-chloropyrimidin-4-yl]-2,2,6,6-tetramethylpiperidin-4-amine?
The InChIKey is WLJKKNCJQPWNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55ClN6/c1-11-13-15-32-22-18-27(3,4)36(28(5,6)19-22)24-17-25(35-26(31)34-24)37-29(7,8)20-23(21-30(37,9)10)33-16-14-12-2/h17,22-23,32-33H,11-16,18-21H2,1-10H3.
What are the key properties of N-butyl-1-[6-[4-(butylamino)-2,2,6,6-tetramethylpiperidin-1-yl]-2-chloropyrimidin-4-yl]-2,2,6,6-tetramethylpiperidin-4-amine?
N-butyl-1-[6-[4-(butylamino)-2,2,6,6-tetramethylpiperidin-1-yl]-2-chloropyrimidin-4-yl]-2,2,6,6-tetramethylpiperidin-4-amine has a molecular weight of 535.27 g/mol, XLogP of 6.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[6-[4-(butylamino)-2,2,6,6-tetramethylpiperidin-1-yl]-2-chloropyrimidin-4-yl]-2,2,6,6-tetramethylpiperidin-4-amine is sourced from PubChem (CID 87932442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).