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

C18H27N7O — CID 118439924

IUPAC4-[[5-(2-aminopyrimidin-4-yl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccnc(N)n2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C18H27N7O/c1-2-3-9-21-18-22-11-14(15-8-10-20-17(19)24-15)16(25-18)23-12-4-6-13(26)7-5-12/h8,10-13,26H,2-7,9H2,1H3,(H2,19,20,24)(H2,21,22,23,25)
InChIKeyAAUNIEBMIUGNTA-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.44
Rot. Bonds7

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

4-[[5-(2-aminopyrimidin-4-yl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 118439924) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is 4-[[5-(2-aminopyrimidin-4-yl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-(2-aminopyrimidin-4-yl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID118439924
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Name4-[[5-(2-aminopyrimidin-4-yl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccnc(N)n2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C18H27N7O/c1-2-3-9-21-18-22-11-14(15-8-10-20-17(19)24-15)16(25-18)23-12-4-6-13(26)7-5-12/h8,10-13,26H,2-7,9H2,1H3,(H2,19,20,24)(H2,21,22,23,25)
InChIKeyAAUNIEBMIUGNTA-UHFFFAOYSA-N
XLogP2.44
TPSA121.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[[5-(2-aminopyrimidin-4-yl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[5-(2-aminopyrimidin-4-yl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 118439924) is 4-[[5-(2-aminopyrimidin-4-yl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[5-(2-aminopyrimidin-4-yl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[5-(2-aminopyrimidin-4-yl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol is CCCCNc1ncc(-c2ccnc(N)n2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[5-(2-aminopyrimidin-4-yl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is AAUNIEBMIUGNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O/c1-2-3-9-21-18-22-11-14(15-8-10-20-17(19)24-15)16(25-18)23-12-4-6-13(26)7-5-12/h8,10-13,26H,2-7,9H2,1H3,(H2,19,20,24)(H2,21,22,23,25).
What are the key properties of 4-[[5-(2-aminopyrimidin-4-yl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[5-(2-aminopyrimidin-4-yl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 357.46 g/mol, XLogP of 2.44, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-aminopyrimidin-4-yl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 118439924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).