4-prop-2-ynyl-1H-pyrimidine-2,4-diamine

C7H10N4 — CID 87454955

IUPAC4-prop-2-ynyl-1H-pyrimidine-2,4-diamine
SMILESC#CCC1(N)C=CNC(N)=N1
InChIInChI=1S/C7H10N4/c1-2-3-7(9)4-5-10-6(8)11-7/h1,4-5H,3,9H2,(H3,8,10,11)
InChIKeyJMXITWBOCFHUME-UHFFFAOYSA-N
MW150.18 g/mol
LogP-0.90
Rot. Bonds1

About 4-prop-2-ynyl-1H-pyrimidine-2,4-diamine

4-prop-2-ynyl-1H-pyrimidine-2,4-diamine (PubChem CID 87454955) has the molecular formula C7H10N4 and a molecular weight of 150.18 g/mol. Its IUPAC name is 4-prop-2-ynyl-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-prop-2-ynyl-1H-pyrimidine-2,4-diamine
PubChem CID87454955
Molecular FormulaC7H10N4
Molecular Weight150.18 g/mol
Exact Mass150.09
IUPAC Name4-prop-2-ynyl-1H-pyrimidine-2,4-diamine
SMILESC#CCC1(N)C=CNC(N)=N1
InChIInChI=1S/C7H10N4/c1-2-3-7(9)4-5-10-6(8)11-7/h1,4-5H,3,9H2,(H3,8,10,11)
InChIKeyJMXITWBOCFHUME-UHFFFAOYSA-N
XLogP-0.90
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
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 4-prop-2-ynyl-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-prop-2-ynyl-1H-pyrimidine-2,4-diamine (CID 87454955) is 4-prop-2-ynyl-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-prop-2-ynyl-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-prop-2-ynyl-1H-pyrimidine-2,4-diamine is C#CCC1(N)C=CNC(N)=N1.
What is the InChIKey of 4-prop-2-ynyl-1H-pyrimidine-2,4-diamine?
The InChIKey is JMXITWBOCFHUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4/c1-2-3-7(9)4-5-10-6(8)11-7/h1,4-5H,3,9H2,(H3,8,10,11).
What are the key properties of 4-prop-2-ynyl-1H-pyrimidine-2,4-diamine?
4-prop-2-ynyl-1H-pyrimidine-2,4-diamine has a molecular weight of 150.18 g/mol, XLogP of -0.90, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynyl-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 87454955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).