3-[[5-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(bromomethyl)amino]methyl]-2-pyridinyl]oxy]propan-1-ol

C19H27BrN6O3 — CID 143428449

IUPAC3-[[5-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(bromomethyl)amino]methyl]-2-pyridinyl]oxy]propan-1-ol
SMILESC=Nc1c(N)nc(OCCCC)nc1N(CBr)Cc1ccc(OCCCO)nc1
InChIInChI=1S/C19H27BrN6O3/c1-3-4-9-29-19-24-17(21)16(22-2)18(25-19)26(13-20)12-14-6-7-15(23-11-14)28-10-5-8-27/h6-7,11,27H,2-5,8-10,12-13H2,1H3,(H2,21,24,25)
InChIKeyCMPHOHGMYLCYKR-UHFFFAOYSA-N
MW467.37 g/mol
LogP3.09
Rot. Bonds13

About 3-[[5-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(bromomethyl)amino]methyl]-2-pyridinyl]oxy]propan-1-ol

3-[[5-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(bromomethyl)amino]methyl]-2-pyridinyl]oxy]propan-1-ol (PubChem CID 143428449) has the molecular formula C19H27BrN6O3 and a molecular weight of 467.37 g/mol. Its IUPAC name is 3-[[5-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(bromomethyl)amino]methyl]-2-pyridinyl]oxy]propan-1-ol.

Molecular Properties

Compound Name3-[[5-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(bromomethyl)amino]methyl]-2-pyridinyl]oxy]propan-1-ol
PubChem CID143428449
Molecular FormulaC19H27BrN6O3
Molecular Weight467.37 g/mol
Exact Mass466.13
IUPAC Name3-[[5-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(bromomethyl)amino]methyl]-2-pyridinyl]oxy]propan-1-ol
SMILESC=Nc1c(N)nc(OCCCC)nc1N(CBr)Cc1ccc(OCCCO)nc1
InChIInChI=1S/C19H27BrN6O3/c1-3-4-9-29-19-24-17(21)16(22-2)18(25-19)26(13-20)12-14-6-7-15(23-11-14)28-10-5-8-27/h6-7,11,27H,2-5,8-10,12-13H2,1H3,(H2,21,24,25)
InChIKeyCMPHOHGMYLCYKR-UHFFFAOYSA-N
XLogP3.09
TPSA118.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(bromomethyl)amino]methyl]-2-pyridinyl]oxy]propan-1-ol?
The IUPAC name of 3-[[5-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(bromomethyl)amino]methyl]-2-pyridinyl]oxy]propan-1-ol (CID 143428449) is 3-[[5-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(bromomethyl)amino]methyl]-2-pyridinyl]oxy]propan-1-ol.
What is the SMILES notation for 3-[[5-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(bromomethyl)amino]methyl]-2-pyridinyl]oxy]propan-1-ol?
The canonical SMILES for 3-[[5-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(bromomethyl)amino]methyl]-2-pyridinyl]oxy]propan-1-ol is C=Nc1c(N)nc(OCCCC)nc1N(CBr)Cc1ccc(OCCCO)nc1.
What is the InChIKey of 3-[[5-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(bromomethyl)amino]methyl]-2-pyridinyl]oxy]propan-1-ol?
The InChIKey is CMPHOHGMYLCYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN6O3/c1-3-4-9-29-19-24-17(21)16(22-2)18(25-19)26(13-20)12-14-6-7-15(23-11-14)28-10-5-8-27/h6-7,11,27H,2-5,8-10,12-13H2,1H3,(H2,21,24,25).
What are the key properties of 3-[[5-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(bromomethyl)amino]methyl]-2-pyridinyl]oxy]propan-1-ol?
3-[[5-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(bromomethyl)amino]methyl]-2-pyridinyl]oxy]propan-1-ol has a molecular weight of 467.37 g/mol, XLogP of 3.09, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(bromomethyl)amino]methyl]-2-pyridinyl]oxy]propan-1-ol is sourced from PubChem (CID 143428449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).