6-chloro-N-pent-4-ynyl-2-phenylpyrimidin-4-amine

C15H14ClN3 — CID 106223074

IUPAC6-chloro-N-pent-4-ynyl-2-phenylpyrimidin-4-amine
SMILESC#CCCCNc1cc(Cl)nc(-c2ccccc2)n1
InChIInChI=1S/C15H14ClN3/c1-2-3-7-10-17-14-11-13(16)18-15(19-14)12-8-5-4-6-9-12/h1,4-6,8-9,11H,3,7,10H2,(H,17,18,19)
InChIKeyGSTLJUDGYPHYIX-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.62
Rot. Bonds5

About 6-chloro-N-pent-4-ynyl-2-phenylpyrimidin-4-amine

6-chloro-N-pent-4-ynyl-2-phenylpyrimidin-4-amine (PubChem CID 106223074) has the molecular formula C15H14ClN3 and a molecular weight of 271.75 g/mol. Its IUPAC name is 6-chloro-N-pent-4-ynyl-2-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-pent-4-ynyl-2-phenylpyrimidin-4-amine
PubChem CID106223074
Molecular FormulaC15H14ClN3
Molecular Weight271.75 g/mol
Exact Mass271.09
IUPAC Name6-chloro-N-pent-4-ynyl-2-phenylpyrimidin-4-amine
SMILESC#CCCCNc1cc(Cl)nc(-c2ccccc2)n1
InChIInChI=1S/C15H14ClN3/c1-2-3-7-10-17-14-11-13(16)18-15(19-14)12-8-5-4-6-9-12/h1,4-6,8-9,11H,3,7,10H2,(H,17,18,19)
InChIKeyGSTLJUDGYPHYIX-UHFFFAOYSA-N
XLogP3.62
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.62
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

2-chloro-6-(pent-4-ynylamino)pyridine-4-carboxylic acid
CID 106222382
2-tert-butyl-6-chloro-N-pent-4-ynylpyrimidin-4-amine
CID 106223105
6-chloro-N-[2-(2-methoxyethoxy)ethyl]-2-phenylpyrimidin-4-amine
CID 115914756
1-[(6-chloro-2-phenylpyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 112559667
2-chloro-6-(hex-5-ynylamino)pyridine-4-carboxylic acid
CID 106213782
6-chloro-N-pent-4-ynyl-4-(trifluoromethyl)pyridin-2-amine
CID 106223110
6-chloro-N-(2-ethoxy-2-methylpropyl)-2-phenylpyrimidin-4-amine
CID 114943692
4-N-pentyl-2-phenyl-6-N-propylpyrimidine-4,6-diamine
CID 112879234
6-chloro-2-phenyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine
CID 115914722
N-pent-4-ynylpyridin-2-amine
CID 103704473
6-chloro-N-cyclopropyl-2-phenylpyrimidin-4-amine
CID 112559616
2-[(6-chloro-2-phenylpyrimidin-4-yl)amino]-2-(hydroxymethyl)propane-1,3-diol
CID 107854334

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-pent-4-ynyl-2-phenylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-pent-4-ynyl-2-phenylpyrimidin-4-amine (CID 106223074) is 6-chloro-N-pent-4-ynyl-2-phenylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-pent-4-ynyl-2-phenylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-pent-4-ynyl-2-phenylpyrimidin-4-amine is C#CCCCNc1cc(Cl)nc(-c2ccccc2)n1.
What is the InChIKey of 6-chloro-N-pent-4-ynyl-2-phenylpyrimidin-4-amine?
The InChIKey is GSTLJUDGYPHYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3/c1-2-3-7-10-17-14-11-13(16)18-15(19-14)12-8-5-4-6-9-12/h1,4-6,8-9,11H,3,7,10H2,(H,17,18,19).
What are the key properties of 6-chloro-N-pent-4-ynyl-2-phenylpyrimidin-4-amine?
6-chloro-N-pent-4-ynyl-2-phenylpyrimidin-4-amine has a molecular weight of 271.75 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-pent-4-ynyl-2-phenylpyrimidin-4-amine is sourced from PubChem (CID 106223074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).