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

C15H16N4O2 — CID 25138222

IUPAC5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(OC)c(CC#Cc2cnc(N)nc2N)c1
InChIInChI=1S/C15H16N4O2/c1-20-12-6-7-13(21-2)10(8-12)4-3-5-11-9-18-15(17)19-14(11)16/h6-9H,4H2,1-2H3,(H4,16,17,18,19)
InChIKeyUVQNCTDTAXLPKN-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.25
Rot. Bonds3

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

5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine (PubChem CID 25138222) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine
PubChem CID25138222
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(OC)c(CC#Cc2cnc(N)nc2N)c1
InChIInChI=1S/C15H16N4O2/c1-20-12-6-7-13(21-2)10(8-12)4-3-5-11-9-18-15(17)19-14(11)16/h6-9H,4H2,1-2H3,(H4,16,17,18,19)
InChIKeyUVQNCTDTAXLPKN-UHFFFAOYSA-N
XLogP1.25
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.25
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]pyrimidine-2,4-diamine?
The IUPAC name of 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine (CID 25138222) is 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine is COc1ccc(OC)c(CC#Cc2cnc(N)nc2N)c1.
What is the InChIKey of 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
The InChIKey is UVQNCTDTAXLPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-20-12-6-7-13(21-2)10(8-12)4-3-5-11-9-18-15(17)19-14(11)16/h6-9H,4H2,1-2H3,(H4,16,17,18,19).
What are the key properties of 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine has a molecular weight of 284.32 g/mol, XLogP of 1.25, 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]pyrimidine-2,4-diamine is sourced from PubChem (CID 25138222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).