6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine

C18H22N4O3 — CID 25138225

IUPAC6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#CCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H22N4O3/c1-5-13-12(17(19)22-18(20)21-13)8-6-7-11-9-14(23-2)16(25-4)15(10-11)24-3/h9-10H,5,7H2,1-4H3,(H4,19,20,21,22)
InChIKeyVPNXKXUNASBBLU-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.82
Rot. Bonds5

About 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine

6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine (PubChem CID 25138225) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine
PubChem CID25138225
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#CCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H22N4O3/c1-5-13-12(17(19)22-18(20)21-13)8-6-7-11-9-14(23-2)16(25-4)15(10-11)24-3/h9-10H,5,7H2,1-4H3,(H4,19,20,21,22)
InChIKeyVPNXKXUNASBBLU-UHFFFAOYSA-N
XLogP1.82
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine (CID 25138225) is 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1C#CCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
The InChIKey is VPNXKXUNASBBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-5-13-12(17(19)22-18(20)21-13)8-6-7-11-9-14(23-2)16(25-4)15(10-11)24-3/h9-10H,5,7H2,1-4H3,(H4,19,20,21,22).
What are the key properties of 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine has a molecular weight of 342.40 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25138225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).