5-[2-[2-(2-chlorophenyl)-1,3-dioxolan-2-yl]ethynyl]-6-methylpyrimidine-2,4-diamine

C16H15ClN4O2 — CID 67647770

IUPAC5-[2-[2-(2-chlorophenyl)-1,3-dioxolan-2-yl]ethynyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1C#CC1(c2ccccc2Cl)OCCO1
InChIInChI=1S/C16H15ClN4O2/c1-10-11(14(18)21-15(19)20-10)6-7-16(22-8-9-23-16)12-4-2-3-5-13(12)17/h2-5H,8-9H2,1H3,(H4,18,19,20,21)
InChIKeyHEESOGWPFXYKBT-UHFFFAOYSA-N
MW330.78 g/mol
LogP1.85
Rot. Bonds1

About 5-[2-[2-(2-chlorophenyl)-1,3-dioxolan-2-yl]ethynyl]-6-methylpyrimidine-2,4-diamine

5-[2-[2-(2-chlorophenyl)-1,3-dioxolan-2-yl]ethynyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 67647770) has the molecular formula C16H15ClN4O2 and a molecular weight of 330.78 g/mol. Its IUPAC name is 5-[2-[2-(2-chlorophenyl)-1,3-dioxolan-2-yl]ethynyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[2-[2-(2-chlorophenyl)-1,3-dioxolan-2-yl]ethynyl]-6-methylpyrimidine-2,4-diamine
PubChem CID67647770
Molecular FormulaC16H15ClN4O2
Molecular Weight330.78 g/mol
Exact Mass330.09
IUPAC Name5-[2-[2-(2-chlorophenyl)-1,3-dioxolan-2-yl]ethynyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1C#CC1(c2ccccc2Cl)OCCO1
InChIInChI=1S/C16H15ClN4O2/c1-10-11(14(18)21-15(19)20-10)6-7-16(22-8-9-23-16)12-4-2-3-5-13(12)17/h2-5H,8-9H2,1H3,(H4,18,19,20,21)
InChIKeyHEESOGWPFXYKBT-UHFFFAOYSA-N
XLogP1.85
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-[2-[2-(2-chlorophenyl)-1,3-dioxolan-2-yl]ethynyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[2-[2-(2-chlorophenyl)-1,3-dioxolan-2-yl]ethynyl]-6-methylpyrimidine-2,4-diamine (CID 67647770) is 5-[2-[2-(2-chlorophenyl)-1,3-dioxolan-2-yl]ethynyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[2-[2-(2-chlorophenyl)-1,3-dioxolan-2-yl]ethynyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[2-[2-(2-chlorophenyl)-1,3-dioxolan-2-yl]ethynyl]-6-methylpyrimidine-2,4-diamine is Cc1nc(N)nc(N)c1C#CC1(c2ccccc2Cl)OCCO1.
What is the InChIKey of 5-[2-[2-(2-chlorophenyl)-1,3-dioxolan-2-yl]ethynyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is HEESOGWPFXYKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2/c1-10-11(14(18)21-15(19)20-10)6-7-16(22-8-9-23-16)12-4-2-3-5-13(12)17/h2-5H,8-9H2,1H3,(H4,18,19,20,21).
What are the key properties of 5-[2-[2-(2-chlorophenyl)-1,3-dioxolan-2-yl]ethynyl]-6-methylpyrimidine-2,4-diamine?
5-[2-[2-(2-chlorophenyl)-1,3-dioxolan-2-yl]ethynyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 330.78 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(2-chlorophenyl)-1,3-dioxolan-2-yl]ethynyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 67647770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).