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

C18H22N4O2 — CID 25138224

IUPAC5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-propylpyrimidine-2,4-diamine
SMILESCCCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
InChIInChI=1S/C18H22N4O2/c1-4-6-15-14(17(19)22-18(20)21-15)8-5-7-12-11-13(23-2)9-10-16(12)24-3/h9-11H,4,6-7H2,1-3H3,(H4,19,20,21,22)
InChIKeyVSWSZIRWLYCVMG-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.20
Rot. Bonds5

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

5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-propylpyrimidine-2,4-diamine (PubChem CID 25138224) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-propylpyrimidine-2,4-diamine
PubChem CID25138224
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-propylpyrimidine-2,4-diamine
SMILESCCCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
InChIInChI=1S/C18H22N4O2/c1-4-6-15-14(17(19)22-18(20)21-15)8-5-7-12-11-13(23-2)9-10-16(12)24-3/h9-11H,4,6-7H2,1-3H3,(H4,19,20,21,22)
InChIKeyVSWSZIRWLYCVMG-UHFFFAOYSA-N
XLogP2.20
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.20
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-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-propylpyrimidine-2,4-diamine (CID 25138224) is 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-propylpyrimidine-2,4-diamine is CCCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC.
What is the InChIKey of 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-propylpyrimidine-2,4-diamine?
The InChIKey is VSWSZIRWLYCVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-4-6-15-14(17(19)22-18(20)21-15)8-5-7-12-11-13(23-2)9-10-16(12)24-3/h9-11H,4,6-7H2,1-3H3,(H4,19,20,21,22).
What are the key properties of 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-propylpyrimidine-2,4-diamine?
5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-propylpyrimidine-2,4-diamine has a molecular weight of 326.40 g/mol, XLogP of 2.20, 5 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-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 25138224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).