2-chloro-5-(4-chlorobut-1-enyl)pyrimidin-4-amine

C8H9Cl2N3 — CID 170498928

IUPAC2-chloro-5-(4-chlorobut-1-enyl)pyrimidin-4-amine
SMILESNc1nc(Cl)ncc1C=CCCCl
InChIInChI=1S/C8H9Cl2N3/c9-4-2-1-3-6-5-12-8(10)13-7(6)11/h1,3,5H,2,4H2,(H2,11,12,13)
InChIKeyVYWRFGZUQPZVRO-UHFFFAOYSA-N
MW218.09 g/mol
LogP2.35
Rot. Bonds3

About 2-chloro-5-(4-chlorobut-1-enyl)pyrimidin-4-amine

2-chloro-5-(4-chlorobut-1-enyl)pyrimidin-4-amine (PubChem CID 170498928) has the molecular formula C8H9Cl2N3 and a molecular weight of 218.09 g/mol. Its IUPAC name is 2-chloro-5-(4-chlorobut-1-enyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-(4-chlorobut-1-enyl)pyrimidin-4-amine
PubChem CID170498928
Molecular FormulaC8H9Cl2N3
Molecular Weight218.09 g/mol
Exact Mass217.02
IUPAC Name2-chloro-5-(4-chlorobut-1-enyl)pyrimidin-4-amine
SMILESNc1nc(Cl)ncc1C=CCCCl
InChIInChI=1S/C8H9Cl2N3/c9-4-2-1-3-6-5-12-8(10)13-7(6)11/h1,3,5H,2,4H2,(H2,11,12,13)
InChIKeyVYWRFGZUQPZVRO-UHFFFAOYSA-N
XLogP2.35
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.09
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-5-(4-chlorobut-1-enyl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-bromobut-1-enyl)-2-chloropyrimidin-4-amine
CID 170497235
5-(3-aminoprop-1-enyl)-2-chloropyrimidin-4-amine
CID 169463378
2-chloro-5-[3-(methylamino)prop-1-enyl]pyrimidin-4-amine
CID 169473384
5-chloro-3-(4-chlorobut-1-enyl)pyrazin-2-amine
CID 170498933
2-chloro-5-[(E)-2-ethoxyethenyl]pyrimidin-4-amine
CID 11287109
5-(4-chlorobut-1-enyl)-4-methylpyridin-2-amine
CID 170498810
methyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate
CID 169478827
2-chloro-5-(4-chlorobut-1-enyl)-4-methylpyridine
CID 170498844
3-(2-chloro-4-methoxypyrimidin-5-yl)-N-methylprop-2-en-1-amine
CID 169473569
2-(4-chlorobut-1-enyl)-4-methylaniline
CID 170498863
4-(4-chlorobut-1-enyl)pyrimidin-2-amine
CID 170498677
5-(4-chlorobut-1-enyl)-3-methoxypyridin-2-amine
CID 170499115

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-chlorobut-1-enyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-(4-chlorobut-1-enyl)pyrimidin-4-amine (CID 170498928) is 2-chloro-5-(4-chlorobut-1-enyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-(4-chlorobut-1-enyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-(4-chlorobut-1-enyl)pyrimidin-4-amine is Nc1nc(Cl)ncc1C=CCCCl.
What is the InChIKey of 2-chloro-5-(4-chlorobut-1-enyl)pyrimidin-4-amine?
The InChIKey is VYWRFGZUQPZVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2N3/c9-4-2-1-3-6-5-12-8(10)13-7(6)11/h1,3,5H,2,4H2,(H2,11,12,13).
What are the key properties of 2-chloro-5-(4-chlorobut-1-enyl)pyrimidin-4-amine?
2-chloro-5-(4-chlorobut-1-enyl)pyrimidin-4-amine has a molecular weight of 218.09 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-chlorobut-1-enyl)pyrimidin-4-amine is sourced from PubChem (CID 170498928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).