4-chloro-6-methyl-5-[2-(3-methylimidazol-4-yl)ethynyl]pyrimidin-2-amine

C11H10ClN5 — CID 58513556

IUPAC4-chloro-6-methyl-5-[2-(3-methylimidazol-4-yl)ethynyl]pyrimidin-2-amine
SMILESCc1nc(N)nc(Cl)c1C#Cc1cncn1C
InChIInChI=1S/C11H10ClN5/c1-7-9(10(12)16-11(13)15-7)4-3-8-5-14-6-17(8)2/h5-6H,1-2H3,(H2,13,15,16)
InChIKeyLAAKLMBVARBLGN-UHFFFAOYSA-N
MW247.69 g/mol
LogP1.15
Rot. Bonds

About 4-chloro-6-methyl-5-[2-(3-methylimidazol-4-yl)ethynyl]pyrimidin-2-amine

4-chloro-6-methyl-5-[2-(3-methylimidazol-4-yl)ethynyl]pyrimidin-2-amine (PubChem CID 58513556) has the molecular formula C11H10ClN5 and a molecular weight of 247.69 g/mol. Its IUPAC name is 4-chloro-6-methyl-5-[2-(3-methylimidazol-4-yl)ethynyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-methyl-5-[2-(3-methylimidazol-4-yl)ethynyl]pyrimidin-2-amine
PubChem CID58513556
Molecular FormulaC11H10ClN5
Molecular Weight247.69 g/mol
Exact Mass247.06
IUPAC Name4-chloro-6-methyl-5-[2-(3-methylimidazol-4-yl)ethynyl]pyrimidin-2-amine
SMILESCc1nc(N)nc(Cl)c1C#Cc1cncn1C
InChIInChI=1S/C11H10ClN5/c1-7-9(10(12)16-11(13)15-7)4-3-8-5-14-6-17(8)2/h5-6H,1-2H3,(H2,13,15,16)
InChIKeyLAAKLMBVARBLGN-UHFFFAOYSA-N
XLogP1.15
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methyl-5-[2-(3-methylimidazol-4-yl)ethynyl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-methyl-5-[2-(3-methylimidazol-4-yl)ethynyl]pyrimidin-2-amine (CID 58513556) is 4-chloro-6-methyl-5-[2-(3-methylimidazol-4-yl)ethynyl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-methyl-5-[2-(3-methylimidazol-4-yl)ethynyl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-methyl-5-[2-(3-methylimidazol-4-yl)ethynyl]pyrimidin-2-amine is Cc1nc(N)nc(Cl)c1C#Cc1cncn1C.
What is the InChIKey of 4-chloro-6-methyl-5-[2-(3-methylimidazol-4-yl)ethynyl]pyrimidin-2-amine?
The InChIKey is LAAKLMBVARBLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5/c1-7-9(10(12)16-11(13)15-7)4-3-8-5-14-6-17(8)2/h5-6H,1-2H3,(H2,13,15,16).
What are the key properties of 4-chloro-6-methyl-5-[2-(3-methylimidazol-4-yl)ethynyl]pyrimidin-2-amine?
4-chloro-6-methyl-5-[2-(3-methylimidazol-4-yl)ethynyl]pyrimidin-2-amine has a molecular weight of 247.69 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methyl-5-[2-(3-methylimidazol-4-yl)ethynyl]pyrimidin-2-amine is sourced from PubChem (CID 58513556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).