3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol

C13H23BrN4O — CID 80811547

IUPAC3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol
SMILESCCCNc1ncc(Br)c(N(CCCO)C(C)C)n1
InChIInChI=1S/C13H23BrN4O/c1-4-6-15-13-16-9-11(14)12(17-13)18(10(2)3)7-5-8-19/h9-10,19H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyNWMLNTGZCGGYFY-UHFFFAOYSA-N
MW331.26 g/mol
LogP2.66
Rot. Bonds8

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

3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol (PubChem CID 80811547) has the molecular formula C13H23BrN4O and a molecular weight of 331.26 g/mol. Its IUPAC name is 3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol
PubChem CID80811547
Molecular FormulaC13H23BrN4O
Molecular Weight331.26 g/mol
Exact Mass330.11
IUPAC Name3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol
SMILESCCCNc1ncc(Br)c(N(CCCO)C(C)C)n1
InChIInChI=1S/C13H23BrN4O/c1-4-6-15-13-16-9-11(14)12(17-13)18(10(2)3)7-5-8-19/h9-10,19H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyNWMLNTGZCGGYFY-UHFFFAOYSA-N
XLogP2.66
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol
CID 80811125
5-bromo-4-N-pentyl-4-N-propan-2-yl-2-N-propylpyrimidine-2,4-diamine
CID 80810000
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol
CID 80810049
5-bromo-2-N-ethyl-4-N-propan-2-yl-4-N-propylpyrimidine-2,4-diamine
CID 80774882
2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-(2,2,2-trifluoroethyl)amino]ethanol
CID 107495355
3-[5-bromo-2-(propylamino)pyrimidin-4-yl]oxypropan-1-ol
CID 80865636
3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]butan-1-ol
CID 83179478
3-[propan-2-yl-[5-propyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol
CID 80788107
5-bromo-4-N-(2-ethoxyethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 81068013
3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile
CID 80806926
2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]-propan-2-ylamino]ethanol
CID 80810772
3-[propan-2-yl-[5-(propylamino)-3-pyridinyl]amino]propan-1-ol
CID 113423873

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol?
The IUPAC name of 3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol (CID 80811547) is 3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol.
What is the SMILES notation for 3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol?
The canonical SMILES for 3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol is CCCNc1ncc(Br)c(N(CCCO)C(C)C)n1.
What is the InChIKey of 3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol?
The InChIKey is NWMLNTGZCGGYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN4O/c1-4-6-15-13-16-9-11(14)12(17-13)18(10(2)3)7-5-8-19/h9-10,19H,4-8H2,1-3H3,(H,15,16,17).
What are the key properties of 3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol?
3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol has a molecular weight of 331.26 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol is sourced from PubChem (CID 80811547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).