3-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol

C8H13BrN4O — CID 80771885

IUPAC3-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol
SMILESCNc1ncc(Br)c(NCCCO)n1
InChIInChI=1S/C8H13BrN4O/c1-10-8-12-5-6(9)7(13-8)11-3-2-4-14/h5,14H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyNRSCELZPNUOJPC-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.08
Rot. Bonds5

About 3-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol

3-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 80771885) has the molecular formula C8H13BrN4O and a molecular weight of 261.12 g/mol. Its IUPAC name is 3-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol
PubChem CID80771885
Molecular FormulaC8H13BrN4O
Molecular Weight261.12 g/mol
Exact Mass260.03
IUPAC Name3-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol
SMILESCNc1ncc(Br)c(NCCCO)n1
InChIInChI=1S/C8H13BrN4O/c1-10-8-12-5-6(9)7(13-8)11-3-2-4-14/h5,14H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyNRSCELZPNUOJPC-UHFFFAOYSA-N
XLogP1.08
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.08
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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Related Compounds

2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethanol
CID 80766138
5-bromo-4-N-decyl-2-N-methylpyrimidine-2,4-diamine
CID 80854822
5-bromo-4-N-(4-methoxybutyl)-2-N-methylpyrimidine-2,4-diamine
CID 80813067
3-[2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea
CID 83117722
5-bromo-4-N-[2-(4-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine
CID 80794844
3-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]propan-1-ol
CID 80942779
5-bromo-2-N-methyl-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 114185566
[1-[[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 103968689
2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-N-propylacetamide
CID 80787327
5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565375
5-bromo-4-N-[2-(2-methoxyphenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine
CID 106262690
3-[2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311818

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol (CID 80771885) is 3-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol is CNc1ncc(Br)c(NCCCO)n1.
What is the InChIKey of 3-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is NRSCELZPNUOJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4O/c1-10-8-12-5-6(9)7(13-8)11-3-2-4-14/h5,14H,2-4H2,1H3,(H2,10,11,12,13).
What are the key properties of 3-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol?
3-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 261.12 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 80771885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).