2-chloro-4-N-(3-methylbut-2-enyl)pyrimidine-4,5-diamine

C9H13ClN4 — CID 106182395

IUPAC2-chloro-4-N-(3-methylbut-2-enyl)pyrimidine-4,5-diamine
SMILESCC(C)=CCNc1nc(Cl)ncc1N
InChIInChI=1S/C9H13ClN4/c1-6(2)3-4-12-8-7(11)5-13-9(10)14-8/h3,5H,4,11H2,1-2H3,(H,12,13,14)
InChIKeyJPRXUAONKZOUBX-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.09
Rot. Bonds3

About 2-chloro-4-N-(3-methylbut-2-enyl)pyrimidine-4,5-diamine

2-chloro-4-N-(3-methylbut-2-enyl)pyrimidine-4,5-diamine (PubChem CID 106182395) has the molecular formula C9H13ClN4 and a molecular weight of 212.68 g/mol. Its IUPAC name is 2-chloro-4-N-(3-methylbut-2-enyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-chloro-4-N-(3-methylbut-2-enyl)pyrimidine-4,5-diamine
PubChem CID106182395
Molecular FormulaC9H13ClN4
Molecular Weight212.68 g/mol
Exact Mass212.08
IUPAC Name2-chloro-4-N-(3-methylbut-2-enyl)pyrimidine-4,5-diamine
SMILESCC(C)=CCNc1nc(Cl)ncc1N
InChIInChI=1S/C9H13ClN4/c1-6(2)3-4-12-8-7(11)5-13-9(10)14-8/h3,5H,4,11H2,1-2H3,(H,12,13,14)
InChIKeyJPRXUAONKZOUBX-UHFFFAOYSA-N
XLogP2.09
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-N-(3-methylbut-2-enyl)pyridine-2,3-diamine
CID 106182042
3-[[(5-amino-2-chloropyrimidin-4-yl)amino]methyl]cyclopentan-1-ol
CID 106119588
2-chloro-4-N-pentan-3-ylpyrimidine-4,5-diamine
CID 58016005
2-chloro-4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrimidine-4,5-diamine
CID 106369962
3-chloro-5,6-dimethyl-N-(3-methylbut-2-enyl)pyrazin-2-amine
CID 106197221
2-chloro-4-N-[2-[2-(dimethylamino)ethoxy]ethyl]pyrimidine-4,5-diamine
CID 114126982
2-chloro-4-N-(1,2,4-oxadiazol-3-ylmethyl)pyrimidine-4,5-diamine
CID 106393374
2-N-(3-methylbut-2-enyl)pyrazine-2,5-diamine
CID 106198181
2-chloro-4-N-[2-[cyclopropyl(methyl)amino]propyl]pyrimidine-4,5-diamine
CID 114133019
2-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]pyrimidine-4,5-diamine
CID 114043903
2-chloro-4-N-[2-(5-chlorothiophen-2-yl)ethyl]pyrimidine-4,5-diamine
CID 114139324
6-methoxy-4-N-(3-methylbut-2-enyl)pyrimidine-4,5-diamine
CID 106182340

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-(3-methylbut-2-enyl)pyrimidine-4,5-diamine?
The IUPAC name of 2-chloro-4-N-(3-methylbut-2-enyl)pyrimidine-4,5-diamine (CID 106182395) is 2-chloro-4-N-(3-methylbut-2-enyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 2-chloro-4-N-(3-methylbut-2-enyl)pyrimidine-4,5-diamine?
The canonical SMILES for 2-chloro-4-N-(3-methylbut-2-enyl)pyrimidine-4,5-diamine is CC(C)=CCNc1nc(Cl)ncc1N.
What is the InChIKey of 2-chloro-4-N-(3-methylbut-2-enyl)pyrimidine-4,5-diamine?
The InChIKey is JPRXUAONKZOUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4/c1-6(2)3-4-12-8-7(11)5-13-9(10)14-8/h3,5H,4,11H2,1-2H3,(H,12,13,14).
What are the key properties of 2-chloro-4-N-(3-methylbut-2-enyl)pyrimidine-4,5-diamine?
2-chloro-4-N-(3-methylbut-2-enyl)pyrimidine-4,5-diamine has a molecular weight of 212.68 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-(3-methylbut-2-enyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 106182395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).