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

C15H25BrN4O — CID 134163999

IUPAC4-[[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
SMILESCCCCNc1ncc(Br)c(NCC2CCC(O)CC2)n1
InChIInChI=1S/C15H25BrN4O/c1-2-3-8-17-15-19-10-13(16)14(20-15)18-9-11-4-6-12(21)7-5-11/h10-12,21H,2-9H2,1H3,(H2,17,18,19,20)
InChIKeyYWTHPYCWHBWWAT-UHFFFAOYSA-N
MW357.30 g/mol
LogP3.41
Rot. Bonds7

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

4-[[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (PubChem CID 134163999) has the molecular formula C15H25BrN4O and a molecular weight of 357.30 g/mol. Its IUPAC name is 4-[[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
PubChem CID134163999
Molecular FormulaC15H25BrN4O
Molecular Weight357.30 g/mol
Exact Mass356.12
IUPAC Name4-[[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
SMILESCCCCNc1ncc(Br)c(NCC2CCC(O)CC2)n1
InChIInChI=1S/C15H25BrN4O/c1-2-3-8-17-15-19-10-13(16)14(20-15)18-9-11-4-6-12(21)7-5-11/h10-12,21H,2-9H2,1H3,(H2,17,18,19,20)
InChIKeyYWTHPYCWHBWWAT-UHFFFAOYSA-N
XLogP3.41
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-bromo-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (CID 134163999) is 4-[[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol is CCCCNc1ncc(Br)c(NCC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The InChIKey is YWTHPYCWHBWWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN4O/c1-2-3-8-17-15-19-10-13(16)14(20-15)18-9-11-4-6-12(21)7-5-11/h10-12,21H,2-9H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-[[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
4-[[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol has a molecular weight of 357.30 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 134163999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).