2-N-butyl-5-[5-[(tert-butylamino)methyl]-2-pyridinyl]-4-N-cyclohexylpyrimidine-2,4-diamine

C24H38N6 — CID 123494543

IUPAC2-N-butyl-5-[5-[(tert-butylamino)methyl]-2-pyridinyl]-4-N-cyclohexylpyrimidine-2,4-diamine
SMILESCCCCNc1ncc(-c2ccc(CNC(C)(C)C)cn2)c(NC2CCCCC2)n1
InChIInChI=1S/C24H38N6/c1-5-6-14-25-23-27-17-20(22(30-23)29-19-10-8-7-9-11-19)21-13-12-18(15-26-21)16-28-24(2,3)4/h12-13,15,17,19,28H,5-11,14,16H2,1-4H3,(H2,25,27,29,30)
InChIKeyUEYDHGDEFOJVSJ-UHFFFAOYSA-N
MW410.61 g/mol
LogP5.38
Rot. Bonds9

About 2-N-butyl-5-[5-[(tert-butylamino)methyl]-2-pyridinyl]-4-N-cyclohexylpyrimidine-2,4-diamine

2-N-butyl-5-[5-[(tert-butylamino)methyl]-2-pyridinyl]-4-N-cyclohexylpyrimidine-2,4-diamine (PubChem CID 123494543) has the molecular formula C24H38N6 and a molecular weight of 410.61 g/mol. Its IUPAC name is 2-N-butyl-5-[5-[(tert-butylamino)methyl]-2-pyridinyl]-4-N-cyclohexylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-butyl-5-[5-[(tert-butylamino)methyl]-2-pyridinyl]-4-N-cyclohexylpyrimidine-2,4-diamine
PubChem CID123494543
Molecular FormulaC24H38N6
Molecular Weight410.61 g/mol
Exact Mass410.32
IUPAC Name2-N-butyl-5-[5-[(tert-butylamino)methyl]-2-pyridinyl]-4-N-cyclohexylpyrimidine-2,4-diamine
SMILESCCCCNc1ncc(-c2ccc(CNC(C)(C)C)cn2)c(NC2CCCCC2)n1
InChIInChI=1S/C24H38N6/c1-5-6-14-25-23-27-17-20(22(30-23)29-19-10-8-7-9-11-19)21-13-12-18(15-26-21)16-28-24(2,3)4/h12-13,15,17,19,28H,5-11,14,16H2,1-4H3,(H2,25,27,29,30)
InChIKeyUEYDHGDEFOJVSJ-UHFFFAOYSA-N
XLogP5.38
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.61
LogP ≤ 55.38
H-Bond Donors ≤ 53
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-N-butyl-5-[5-[(tert-butylamino)methyl]-2-pyridinyl]-4-N-cyclohexylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-butyl-5-[5-[(tert-butylamino)methyl]-2-pyridinyl]-4-N-cyclohexylpyrimidine-2,4-diamine (CID 123494543) is 2-N-butyl-5-[5-[(tert-butylamino)methyl]-2-pyridinyl]-4-N-cyclohexylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-butyl-5-[5-[(tert-butylamino)methyl]-2-pyridinyl]-4-N-cyclohexylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-butyl-5-[5-[(tert-butylamino)methyl]-2-pyridinyl]-4-N-cyclohexylpyrimidine-2,4-diamine is CCCCNc1ncc(-c2ccc(CNC(C)(C)C)cn2)c(NC2CCCCC2)n1.
What is the InChIKey of 2-N-butyl-5-[5-[(tert-butylamino)methyl]-2-pyridinyl]-4-N-cyclohexylpyrimidine-2,4-diamine?
The InChIKey is UEYDHGDEFOJVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6/c1-5-6-14-25-23-27-17-20(22(30-23)29-19-10-8-7-9-11-19)21-13-12-18(15-26-21)16-28-24(2,3)4/h12-13,15,17,19,28H,5-11,14,16H2,1-4H3,(H2,25,27,29,30).
What are the key properties of 2-N-butyl-5-[5-[(tert-butylamino)methyl]-2-pyridinyl]-4-N-cyclohexylpyrimidine-2,4-diamine?
2-N-butyl-5-[5-[(tert-butylamino)methyl]-2-pyridinyl]-4-N-cyclohexylpyrimidine-2,4-diamine has a molecular weight of 410.61 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-5-[5-[(tert-butylamino)methyl]-2-pyridinyl]-4-N-cyclohexylpyrimidine-2,4-diamine is sourced from PubChem (CID 123494543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).