2-(azepan-1-yl)-5-bromo-6-propan-2-yl-N-propylpyrimidin-4-amine

C16H27BrN4 — CID 66298547

IUPAC2-(azepan-1-yl)-5-bromo-6-propan-2-yl-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(N2CCCCCC2)nc(C(C)C)c1Br
InChIInChI=1S/C16H27BrN4/c1-4-9-18-15-13(17)14(12(2)3)19-16(20-15)21-10-7-5-6-8-11-21/h12H,4-11H2,1-3H3,(H,18,19,20)
InChIKeyQLOCFDKCUCDIOT-UHFFFAOYSA-N
MW355.32 g/mol
LogP4.56
Rot. Bonds5

About 2-(azepan-1-yl)-5-bromo-6-propan-2-yl-N-propylpyrimidin-4-amine

2-(azepan-1-yl)-5-bromo-6-propan-2-yl-N-propylpyrimidin-4-amine (PubChem CID 66298547) has the molecular formula C16H27BrN4 and a molecular weight of 355.32 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-bromo-6-propan-2-yl-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-bromo-6-propan-2-yl-N-propylpyrimidin-4-amine
PubChem CID66298547
Molecular FormulaC16H27BrN4
Molecular Weight355.32 g/mol
Exact Mass354.14
IUPAC Name2-(azepan-1-yl)-5-bromo-6-propan-2-yl-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(N2CCCCCC2)nc(C(C)C)c1Br
InChIInChI=1S/C16H27BrN4/c1-4-9-18-15-13(17)14(12(2)3)19-16(20-15)21-10-7-5-6-8-11-21/h12H,4-11H2,1-3H3,(H,18,19,20)
InChIKeyQLOCFDKCUCDIOT-UHFFFAOYSA-N
XLogP4.56
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-6-ethyl-2-piperidin-1-yl-N-propylpyrimidin-4-amine
CID 66298476
N-ethyl-5-iodo-2-piperidin-1-yl-6-propan-2-ylpyrimidin-4-amine
CID 66298577
5-bromo-2-cyclopropyl-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66299922
5-bromo-2-butan-2-yl-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66299335
6-tert-butyl-5-iodo-2-piperidin-1-yl-N-propylpyrimidin-4-amine
CID 66299616
5-bromo-2-(methylsulfanylmethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66299727
2-(azepan-1-yl)-5-bromo-N-methyl-6-propylpyrimidin-4-amine
CID 66307142
5-bromo-2-(furan-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66298546
5-bromo-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66300318
1-methyl-N-propyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 50795315
2-N-pentan-2-yl-4-N-propyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80751148
2-[[4-(propylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]propanamide
CID 80776199

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-bromo-6-propan-2-yl-N-propylpyrimidin-4-amine?
The IUPAC name of 2-(azepan-1-yl)-5-bromo-6-propan-2-yl-N-propylpyrimidin-4-amine (CID 66298547) is 2-(azepan-1-yl)-5-bromo-6-propan-2-yl-N-propylpyrimidin-4-amine.
What is the SMILES notation for 2-(azepan-1-yl)-5-bromo-6-propan-2-yl-N-propylpyrimidin-4-amine?
The canonical SMILES for 2-(azepan-1-yl)-5-bromo-6-propan-2-yl-N-propylpyrimidin-4-amine is CCCNc1nc(N2CCCCCC2)nc(C(C)C)c1Br.
What is the InChIKey of 2-(azepan-1-yl)-5-bromo-6-propan-2-yl-N-propylpyrimidin-4-amine?
The InChIKey is QLOCFDKCUCDIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN4/c1-4-9-18-15-13(17)14(12(2)3)19-16(20-15)21-10-7-5-6-8-11-21/h12H,4-11H2,1-3H3,(H,18,19,20).
What are the key properties of 2-(azepan-1-yl)-5-bromo-6-propan-2-yl-N-propylpyrimidin-4-amine?
2-(azepan-1-yl)-5-bromo-6-propan-2-yl-N-propylpyrimidin-4-amine has a molecular weight of 355.32 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-bromo-6-propan-2-yl-N-propylpyrimidin-4-amine is sourced from PubChem (CID 66298547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).