2-N-ethyl-2-N-prop-2-ynylpyrimidine-2,4-diamine

C9H12N4 — CID 116797171

IUPAC2-N-ethyl-2-N-prop-2-ynylpyrimidine-2,4-diamine
SMILESC#CCN(CC)c1nccc(N)n1
InChIInChI=1S/C9H12N4/c1-3-7-13(4-2)9-11-6-5-8(10)12-9/h1,5-6H,4,7H2,2H3,(H2,10,11,12)
InChIKeyQANJEEJMEDHBEM-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.52
Rot. Bonds3

About 2-N-ethyl-2-N-prop-2-ynylpyrimidine-2,4-diamine

2-N-ethyl-2-N-prop-2-ynylpyrimidine-2,4-diamine (PubChem CID 116797171) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-N-ethyl-2-N-prop-2-ynylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-ethyl-2-N-prop-2-ynylpyrimidine-2,4-diamine
PubChem CID116797171
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name2-N-ethyl-2-N-prop-2-ynylpyrimidine-2,4-diamine
SMILESC#CCN(CC)c1nccc(N)n1
InChIInChI=1S/C9H12N4/c1-3-7-13(4-2)9-11-6-5-8(10)12-9/h1,5-6H,4,7H2,2H3,(H2,10,11,12)
InChIKeyQANJEEJMEDHBEM-UHFFFAOYSA-N
XLogP0.52
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-N-ethyl-2-N-prop-2-ynylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-ethyl-2-N-prop-2-ynylpyrimidine-2,4-diamine (CID 116797171) is 2-N-ethyl-2-N-prop-2-ynylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-ethyl-2-N-prop-2-ynylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-ethyl-2-N-prop-2-ynylpyrimidine-2,4-diamine is C#CCN(CC)c1nccc(N)n1.
What is the InChIKey of 2-N-ethyl-2-N-prop-2-ynylpyrimidine-2,4-diamine?
The InChIKey is QANJEEJMEDHBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-3-7-13(4-2)9-11-6-5-8(10)12-9/h1,5-6H,4,7H2,2H3,(H2,10,11,12).
What are the key properties of 2-N-ethyl-2-N-prop-2-ynylpyrimidine-2,4-diamine?
2-N-ethyl-2-N-prop-2-ynylpyrimidine-2,4-diamine has a molecular weight of 176.22 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-2-N-prop-2-ynylpyrimidine-2,4-diamine is sourced from PubChem (CID 116797171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).