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

C19H18N6 — CID 71737834

IUPAC6-ethyl-5-[3-(3-pyrimidin-5-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#CCc1cccc(-c2cncnc2)c1
InChIInChI=1S/C19H18N6/c1-2-17-16(18(20)25-19(21)24-17)8-4-6-13-5-3-7-14(9-13)15-10-22-12-23-11-15/h3,5,7,9-12H,2,6H2,1H3,(H4,20,21,24,25)
InChIKeyUEZKDWYIIOOENX-UHFFFAOYSA-N
MW330.40 g/mol
LogP2.25
Rot. Bonds3

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

6-ethyl-5-[3-(3-pyrimidin-5-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine (PubChem CID 71737834) has the molecular formula C19H18N6 and a molecular weight of 330.40 g/mol. Its IUPAC name is 6-ethyl-5-[3-(3-pyrimidin-5-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[3-(3-pyrimidin-5-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine
PubChem CID71737834
Molecular FormulaC19H18N6
Molecular Weight330.40 g/mol
Exact Mass330.16
IUPAC Name6-ethyl-5-[3-(3-pyrimidin-5-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#CCc1cccc(-c2cncnc2)c1
InChIInChI=1S/C19H18N6/c1-2-17-16(18(20)25-19(21)24-17)8-4-6-13-5-3-7-14(9-13)15-10-22-12-23-11-15/h3,5,7,9-12H,2,6H2,1H3,(H4,20,21,24,25)
InChIKeyUEZKDWYIIOOENX-UHFFFAOYSA-N
XLogP2.25
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.25
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 6-ethyl-5-[3-(3-pyrimidin-5-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[3-(3-pyrimidin-5-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine (CID 71737834) is 6-ethyl-5-[3-(3-pyrimidin-5-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[3-(3-pyrimidin-5-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[3-(3-pyrimidin-5-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1C#CCc1cccc(-c2cncnc2)c1.
What is the InChIKey of 6-ethyl-5-[3-(3-pyrimidin-5-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
The InChIKey is UEZKDWYIIOOENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6/c1-2-17-16(18(20)25-19(21)24-17)8-4-6-13-5-3-7-14(9-13)15-10-22-12-23-11-15/h3,5,7,9-12H,2,6H2,1H3,(H4,20,21,24,25).
What are the key properties of 6-ethyl-5-[3-(3-pyrimidin-5-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
6-ethyl-5-[3-(3-pyrimidin-5-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine has a molecular weight of 330.40 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[3-(3-pyrimidin-5-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 71737834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).