2-chloro-5-fluoro-N-hex-5-ynylpyrimidin-4-amine

C10H11ClFN3 — CID 106214445

IUPAC2-chloro-5-fluoro-N-hex-5-ynylpyrimidin-4-amine
SMILESC#CCCCCNc1nc(Cl)ncc1F
InChIInChI=1S/C10H11ClFN3/c1-2-3-4-5-6-13-9-8(12)7-14-10(11)15-9/h1,7H,3-6H2,(H,13,14,15)
InChIKeyZNNQHDFJMUPYLQ-UHFFFAOYSA-N
MW227.67 g/mol
LogP2.48
Rot. Bonds5

About 2-chloro-5-fluoro-N-hex-5-ynylpyrimidin-4-amine

2-chloro-5-fluoro-N-hex-5-ynylpyrimidin-4-amine (PubChem CID 106214445) has the molecular formula C10H11ClFN3 and a molecular weight of 227.67 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-hex-5-ynylpyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-hex-5-ynylpyrimidin-4-amine
PubChem CID106214445
Molecular FormulaC10H11ClFN3
Molecular Weight227.67 g/mol
Exact Mass227.06
IUPAC Name2-chloro-5-fluoro-N-hex-5-ynylpyrimidin-4-amine
SMILESC#CCCCCNc1nc(Cl)ncc1F
InChIInChI=1S/C10H11ClFN3/c1-2-3-4-5-6-13-9-8(12)7-14-10(11)15-9/h1,7H,3-6H2,(H,13,14,15)
InChIKeyZNNQHDFJMUPYLQ-UHFFFAOYSA-N
XLogP2.48
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 52.48
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

N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine
CID 79081851
N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 79081639
N-(2-chloro-5-fluoropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 79081852
N-but-3-enyl-2-chloro-5-fluoropyrimidin-4-amine
CID 106196178
2-chloro-5-fluoro-N-(2-methoxyethyl)pyrimidin-4-amine
CID 79080884
2-chloro-N-[2-(4-chlorophenyl)ethyl]-5-fluoropyrimidin-4-amine
CID 79081252
3,5,6-trifluoro-N-pent-4-ynylpyridin-2-amine
CID 106223086
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethanesulfonamide
CID 79080717
ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate
CID 79076101
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]acetaldehyde
CID 144524203
N-[2-(4-bromophenyl)ethyl]-2-chloro-5-fluoropyrimidin-4-amine
CID 87926310
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate
CID 83203927

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-hex-5-ynylpyrimidin-4-amine?
The IUPAC name of 2-chloro-5-fluoro-N-hex-5-ynylpyrimidin-4-amine (CID 106214445) is 2-chloro-5-fluoro-N-hex-5-ynylpyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-fluoro-N-hex-5-ynylpyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-fluoro-N-hex-5-ynylpyrimidin-4-amine is C#CCCCCNc1nc(Cl)ncc1F.
What is the InChIKey of 2-chloro-5-fluoro-N-hex-5-ynylpyrimidin-4-amine?
The InChIKey is ZNNQHDFJMUPYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFN3/c1-2-3-4-5-6-13-9-8(12)7-14-10(11)15-9/h1,7H,3-6H2,(H,13,14,15).
What are the key properties of 2-chloro-5-fluoro-N-hex-5-ynylpyrimidin-4-amine?
2-chloro-5-fluoro-N-hex-5-ynylpyrimidin-4-amine has a molecular weight of 227.67 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-hex-5-ynylpyrimidin-4-amine is sourced from PubChem (CID 106214445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).