N-butyl-1-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrimidin-4-yl]piperidin-4-amine

C27H40N4 — CID 123825486

IUPACN-butyl-1-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrimidin-4-yl]piperidin-4-amine
SMILESCCCCNC1CCN(c2ccnc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)n2)CC1
InChIInChI=1S/C27H40N4/c1-6-7-15-28-21-11-17-31(18-12-21)24-10-16-29-25(30-24)20-8-9-22-23(19-20)27(4,5)14-13-26(22,2)3/h8-10,16,19,21,28H,6-7,11-15,17-18H2,1-5H3
InChIKeyMXDKRQRCCDPTKS-UHFFFAOYSA-N
MW420.65 g/mol
LogP5.85
Rot. Bonds6

About N-butyl-1-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrimidin-4-yl]piperidin-4-amine

N-butyl-1-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrimidin-4-yl]piperidin-4-amine (PubChem CID 123825486) has the molecular formula C27H40N4 and a molecular weight of 420.65 g/mol. Its IUPAC name is N-butyl-1-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrimidin-4-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-butyl-1-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrimidin-4-yl]piperidin-4-amine
PubChem CID123825486
Molecular FormulaC27H40N4
Molecular Weight420.65 g/mol
Exact Mass420.33
IUPAC NameN-butyl-1-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrimidin-4-yl]piperidin-4-amine
SMILESCCCCNC1CCN(c2ccnc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)n2)CC1
InChIInChI=1S/C27H40N4/c1-6-7-15-28-21-11-17-31(18-12-21)24-10-16-29-25(30-24)20-8-9-22-23(19-20)27(4,5)14-13-26(22,2)3/h8-10,16,19,21,28H,6-7,11-15,17-18H2,1-5H3
InChIKeyMXDKRQRCCDPTKS-UHFFFAOYSA-N
XLogP5.85
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.65
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrimidin-4-yl]piperidin-4-amine?
The IUPAC name of N-butyl-1-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrimidin-4-yl]piperidin-4-amine (CID 123825486) is N-butyl-1-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrimidin-4-yl]piperidin-4-amine.
What is the SMILES notation for N-butyl-1-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrimidin-4-yl]piperidin-4-amine?
The canonical SMILES for N-butyl-1-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrimidin-4-yl]piperidin-4-amine is CCCCNC1CCN(c2ccnc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)n2)CC1.
What is the InChIKey of N-butyl-1-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrimidin-4-yl]piperidin-4-amine?
The InChIKey is MXDKRQRCCDPTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4/c1-6-7-15-28-21-11-17-31(18-12-21)24-10-16-29-25(30-24)20-8-9-22-23(19-20)27(4,5)14-13-26(22,2)3/h8-10,16,19,21,28H,6-7,11-15,17-18H2,1-5H3.
What are the key properties of N-butyl-1-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrimidin-4-yl]piperidin-4-amine?
N-butyl-1-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrimidin-4-yl]piperidin-4-amine has a molecular weight of 420.65 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrimidin-4-yl]piperidin-4-amine is sourced from PubChem (CID 123825486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).