5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-methylpyrimidine-2,4-diamine

C16H18N4O2 — CID 25138223

IUPAC5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(OC)c(CC#Cc2c(C)nc(N)nc2N)c1
InChIInChI=1S/C16H18N4O2/c1-10-13(15(17)20-16(18)19-10)6-4-5-11-9-12(21-2)7-8-14(11)22-3/h7-9H,5H2,1-3H3,(H4,17,18,19,20)
InChIKeyOEYXETAXVXPYMF-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.56
Rot. Bonds3

About 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-methylpyrimidine-2,4-diamine

5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 25138223) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-methylpyrimidine-2,4-diamine
PubChem CID25138223
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(OC)c(CC#Cc2c(C)nc(N)nc2N)c1
InChIInChI=1S/C16H18N4O2/c1-10-13(15(17)20-16(18)19-10)6-4-5-11-9-12(21-2)7-8-14(11)22-3/h7-9H,5H2,1-3H3,(H4,17,18,19,20)
InChIKeyOEYXETAXVXPYMF-UHFFFAOYSA-N
XLogP1.56
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.56
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-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-methylpyrimidine-2,4-diamine (CID 25138223) is 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-methylpyrimidine-2,4-diamine is COc1ccc(OC)c(CC#Cc2c(C)nc(N)nc2N)c1.
What is the InChIKey of 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is OEYXETAXVXPYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-10-13(15(17)20-16(18)19-10)6-4-5-11-9-12(21-2)7-8-14(11)22-3/h7-9H,5H2,1-3H3,(H4,17,18,19,20).
What are the key properties of 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-methylpyrimidine-2,4-diamine?
5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 298.35 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 25138223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).