4-[[2-(butylamino)-5-[5-(diethylaminomethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

C24H38N6O — CID 118439774

IUPAC4-[[2-(butylamino)-5-[5-(diethylaminomethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(CN(CC)CC)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C24H38N6O/c1-4-7-14-25-24-27-16-21(23(29-24)28-19-9-11-20(31)12-10-19)22-13-8-18(15-26-22)17-30(5-2)6-3/h8,13,15-16,19-20,31H,4-7,9-12,14,17H2,1-3H3,(H2,25,27,28,29)
InChIKeyWOVFEULIRSIJJU-UHFFFAOYSA-N
MW426.61 g/mol
LogP4.31
Rot. Bonds11

About 4-[[2-(butylamino)-5-[5-(diethylaminomethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[2-(butylamino)-5-[5-(diethylaminomethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 118439774) has the molecular formula C24H38N6O and a molecular weight of 426.61 g/mol. Its IUPAC name is 4-[[2-(butylamino)-5-[5-(diethylaminomethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-(butylamino)-5-[5-(diethylaminomethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID118439774
Molecular FormulaC24H38N6O
Molecular Weight426.61 g/mol
Exact Mass426.31
IUPAC Name4-[[2-(butylamino)-5-[5-(diethylaminomethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(CN(CC)CC)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C24H38N6O/c1-4-7-14-25-24-27-16-21(23(29-24)28-19-9-11-20(31)12-10-19)22-13-8-18(15-26-22)17-30(5-2)6-3/h8,13,15-16,19-20,31H,4-7,9-12,14,17H2,1-3H3,(H2,25,27,28,29)
InChIKeyWOVFEULIRSIJJU-UHFFFAOYSA-N
XLogP4.31
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[[2-(butylamino)-5-[5-(diethylaminomethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-(butylamino)-5-[5-(diethylaminomethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 118439774) is 4-[[2-(butylamino)-5-[5-(diethylaminomethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-(butylamino)-5-[5-(diethylaminomethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-(butylamino)-5-[5-(diethylaminomethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is CCCCNc1ncc(-c2ccc(CN(CC)CC)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[2-(butylamino)-5-[5-(diethylaminomethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is WOVFEULIRSIJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O/c1-4-7-14-25-24-27-16-21(23(29-24)28-19-9-11-20(31)12-10-19)22-13-8-18(15-26-22)17-30(5-2)6-3/h8,13,15-16,19-20,31H,4-7,9-12,14,17H2,1-3H3,(H2,25,27,28,29).
What are the key properties of 4-[[2-(butylamino)-5-[5-(diethylaminomethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-(butylamino)-5-[5-(diethylaminomethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 426.61 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(butylamino)-5-[5-(diethylaminomethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 118439774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).