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

C12H21BrN4O — CID 80811125

IUPAC3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol
SMILESCCNc1ncc(Br)c(N(CCCO)C(C)C)n1
InChIInChI=1S/C12H21BrN4O/c1-4-14-12-15-8-10(13)11(16-12)17(9(2)3)6-5-7-18/h8-9,18H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyLOCQXAGWCDCIHF-UHFFFAOYSA-N
MW317.23 g/mol
LogP2.27
Rot. Bonds7

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

3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol (PubChem CID 80811125) has the molecular formula C12H21BrN4O and a molecular weight of 317.23 g/mol. Its IUPAC name is 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol
PubChem CID80811125
Molecular FormulaC12H21BrN4O
Molecular Weight317.23 g/mol
Exact Mass316.09
IUPAC Name3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol
SMILESCCNc1ncc(Br)c(N(CCCO)C(C)C)n1
InChIInChI=1S/C12H21BrN4O/c1-4-14-12-15-8-10(13)11(16-12)17(9(2)3)6-5-7-18/h8-9,18H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyLOCQXAGWCDCIHF-UHFFFAOYSA-N
XLogP2.27
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol
CID 80811547
5-bromo-2-N-ethyl-4-N-propan-2-yl-4-N-propylpyrimidine-2,4-diamine
CID 80774882
5-bromo-4-N-pentyl-4-N-propan-2-yl-2-N-propylpyrimidine-2,4-diamine
CID 80810000
2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]-propan-2-ylamino]ethanol
CID 80810772
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol
CID 80810049
5-bromo-2-N-ethyl-4-N,4-N-bis(3-methylbutyl)pyrimidine-2,4-diamine
CID 107871827
5-bromo-4-N-butan-2-yl-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine
CID 80776693
3-[5-bromo-2-(ethylamino)pyrimidin-4-yl]oxypropan-1-ol
CID 80866531
5-bromo-2-N-ethyl-4-N-(2-methoxyethyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 80806443
2-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]propan-1-ol
CID 80779857
3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile
CID 80753514
5-bromo-4-N-cycloheptyl-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine
CID 80789656

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol?
The IUPAC name of 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol (CID 80811125) is 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol.
What is the SMILES notation for 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol?
The canonical SMILES for 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol is CCNc1ncc(Br)c(N(CCCO)C(C)C)n1.
What is the InChIKey of 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol?
The InChIKey is LOCQXAGWCDCIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN4O/c1-4-14-12-15-8-10(13)11(16-12)17(9(2)3)6-5-7-18/h8-9,18H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol?
3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol has a molecular weight of 317.23 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol is sourced from PubChem (CID 80811125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).