5-bromo-6-chloro-N-hex-5-ynylpyrimidin-4-amine

C10H11BrClN3 — CID 106214657

IUPAC5-bromo-6-chloro-N-hex-5-ynylpyrimidin-4-amine
SMILESC#CCCCCNc1ncnc(Cl)c1Br
InChIInChI=1S/C10H11BrClN3/c1-2-3-4-5-6-13-10-8(11)9(12)14-7-15-10/h1,7H,3-6H2,(H,13,14,15)
InChIKeyKXLSVYAESGHVAH-UHFFFAOYSA-N
MW288.58 g/mol
LogP3.11
Rot. Bonds5

About 5-bromo-6-chloro-N-hex-5-ynylpyrimidin-4-amine

5-bromo-6-chloro-N-hex-5-ynylpyrimidin-4-amine (PubChem CID 106214657) has the molecular formula C10H11BrClN3 and a molecular weight of 288.58 g/mol. Its IUPAC name is 5-bromo-6-chloro-N-hex-5-ynylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-chloro-N-hex-5-ynylpyrimidin-4-amine
PubChem CID106214657
Molecular FormulaC10H11BrClN3
Molecular Weight288.58 g/mol
Exact Mass286.98
IUPAC Name5-bromo-6-chloro-N-hex-5-ynylpyrimidin-4-amine
SMILESC#CCCCCNc1ncnc(Cl)c1Br
InChIInChI=1S/C10H11BrClN3/c1-2-3-4-5-6-13-10-8(11)9(12)14-7-15-10/h1,7H,3-6H2,(H,13,14,15)
InChIKeyKXLSVYAESGHVAH-UHFFFAOYSA-N
XLogP3.11
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.58
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-ethyl-N-pent-4-ynylpyrimidin-4-amine
CID 106223062
6-ethyl-5-fluoro-N-hex-5-ynylpyrimidin-4-amine
CID 103880373
2-chloro-5-fluoro-N-hex-5-ynylpyrimidin-4-amine
CID 106214445
5-bromo-N-(2-bromoprop-2-enyl)-6-chloropyrimidin-4-amine
CID 106195566
5-bromo-6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 106194224
5-bromo-N-but-3-yn-2-yl-6-chloropyrimidin-4-amine
CID 106196460
N-pent-4-ynylthieno[3,2-d]pyrimidin-4-amine
CID 103704438
[4-[[(5-bromo-6-chloropyrimidin-4-yl)amino]methyl]phenyl]methanol
CID 106197024
6-chloro-N-hex-5-ynylpyrazin-2-amine
CID 103757390
4-[(6-chloro-5-methylpyrimidin-4-yl)amino]butan-1-ol
CID 106842912
2-N-hex-5-ynyl-4-methylpyridine-2,3-diamine
CID 106215731
5-bromo-6-chloro-N-(1,2-oxazol-5-ylmethyl)pyrimidin-4-amine
CID 106421690

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-N-hex-5-ynylpyrimidin-4-amine?
The IUPAC name of 5-bromo-6-chloro-N-hex-5-ynylpyrimidin-4-amine (CID 106214657) is 5-bromo-6-chloro-N-hex-5-ynylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-chloro-N-hex-5-ynylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-chloro-N-hex-5-ynylpyrimidin-4-amine is C#CCCCCNc1ncnc(Cl)c1Br.
What is the InChIKey of 5-bromo-6-chloro-N-hex-5-ynylpyrimidin-4-amine?
The InChIKey is KXLSVYAESGHVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClN3/c1-2-3-4-5-6-13-10-8(11)9(12)14-7-15-10/h1,7H,3-6H2,(H,13,14,15).
What are the key properties of 5-bromo-6-chloro-N-hex-5-ynylpyrimidin-4-amine?
5-bromo-6-chloro-N-hex-5-ynylpyrimidin-4-amine has a molecular weight of 288.58 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-N-hex-5-ynylpyrimidin-4-amine is sourced from PubChem (CID 106214657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).